A lot of renaming

.travis.yml

@@ -36,4 +36,4 @@ python:
 script: 
   - ./configure --install all --config ./config/travis.cfg 
   - source ./quantum_package.rc ; ninja -j 1 -v 
-  - source ./quantum_package.rc ; qp_test -a -v
+  - source ./quantum_package.rc ; qp_test -a 

README.md

@@ -8,7 +8,7 @@ Set of quantum chemistry programs and libraries.
 
 For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki), or below for the installation instructions.
 
-
+The documentation is accessible [here](https://quantum-package-scemamamaster.readthedocs.io)
 
 Demo
 ====

docs/source/Makefile

@@ -1,4 +1,5 @@
 default:
+	./auto_generate.py
 	make -C ../ html
 clean:
 	make -C ../ clean

docs/source/modules/ao_basis.rst

@@ -0,0 +1,657 @@
+.. _ao_basis:
+
+.. program:: ao_basis
+
+.. default-role:: option
+
+========
+ao_basis
+========
+
+This module describes the atomic orbitals basis set.
+
+An |AO| :math:`\chi` centered on nucleus A is represented as:
+
+.. math::
+
+   \chi_i({\bf r}) = (x-X_A)^a (y-Y_A)^b (z-Z_A)^c \sum_k c_{ki} e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2}
+
+
+The |AO| coefficients are normalized as:
+
+.. math::
+
+  {\tilde c}_{ki} = \frac{c_{ki}}{ \int \left( (x-X_A)^a (y-Y_A)^b (z-Z_A)^c  e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} \right)^2 dr}
+
+Warning: `ao_coef` contains the |AO| coefficients given in input. These do not
+include the normalization constant of the |AO|. The `ao_coef_normalized` provider includes
+this normalization factor.
+
+The |AOs| are also sorted by increasing exponent to accelerate the calculation of
+the two electron integrals.
+
+
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: ao_basis
+
+    Name of the |AO| basis set
+
+
+.. option:: ao_num
+
+    Number of |AOs|
+
+
+.. option:: ao_prim_num
+
+    Number of primitives per |AO|
+
+
+.. option:: ao_prim_num_max
+
+    Maximum number of primitives
+
+    Default: =maxval(ao_basis.ao_prim_num)
+
+.. option:: ao_nucl
+
+    Index of the nucleus on which the |AO| is centered
+
+
+.. option:: ao_power
+
+    Powers of x, y and z for each |AO|
+
+
+.. option:: ao_coef
+
+    Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
+
+
+.. option:: ao_expo
+
+    Exponents for each primitive of each |AO|
+
+
+.. option:: ao_md5
+
+    MD5 key, specific of the |AO| basis
+
+
+.. option:: ao_cartesian
+
+    If |true|, use |AOs| in Cartesian coordinates (6d,10f,...)
+
+    Default: false
+
+
+Providers
+---------
+
+
+.. c:var:: ao_coef_normalization_factor
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_coef_normalized	(ao_num,ao_prim_num_max)
+        double precision, allocatable	:: ao_coef_normalization_factor	(ao_num)
+
+    File: :file:`aos.irp.f`
+
+    Coefficients including the |AO| normalization
+
+
+
+
+.. c:var:: ao_coef_normalization_libint_factor
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_coef_normalization_libint_factor	(ao_num)
+
+    File: :file:`aos.irp.f`
+
+    |AO| normalization for interfacing with libint
+
+
+
+
+.. c:var:: ao_coef_normalized
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_coef_normalized	(ao_num,ao_prim_num_max)
+        double precision, allocatable	:: ao_coef_normalization_factor	(ao_num)
+
+    File: :file:`aos.irp.f`
+
+    Coefficients including the |AO| normalization
+
+
+
+
+.. c:var:: ao_coef_normalized_ordered
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_coef_normalized_ordered	(ao_num,ao_prim_num_max)
+        double precision, allocatable	:: ao_expo_ordered	(ao_num,ao_prim_num_max)
+
+    File: :file:`aos.irp.f`
+
+    Sorted primitives to accelerate 4 index |MO| transformation
+
+
+
+
+.. c:var:: ao_coef_normalized_ordered_transp
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_coef_normalized_ordered_transp	(ao_prim_num_max,ao_num)
+
+    File: :file:`aos.irp.f`
+
+    Transposed :c:data:`ao_coef_normalized_ordered`
+
+
+
+
+.. c:var:: ao_coef_normalized_ordered_transp_per_nucl
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_coef_normalized_ordered_transp_per_nucl	(ao_prim_num_max,N_AOs_max,nucl_num)
+
+    File: :file:`aos_transp.irp.f`
+
+    
+
+
+
+
+.. c:var:: ao_expo_ordered
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_coef_normalized_ordered	(ao_num,ao_prim_num_max)
+        double precision, allocatable	:: ao_expo_ordered	(ao_num,ao_prim_num_max)
+
+    File: :file:`aos.irp.f`
+
+    Sorted primitives to accelerate 4 index |MO| transformation
+
+
+
+
+.. c:var:: ao_expo_ordered_transp
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_expo_ordered_transp	(ao_prim_num_max,ao_num)
+
+    File: :file:`aos.irp.f`
+
+    Transposed :c:data:`ao_expo_ordered`
+
+
+
+
+.. c:var:: ao_expo_ordered_transp_per_nucl
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_expo_ordered_transp_per_nucl	(ao_prim_num_max,N_AOs_max,nucl_num)
+
+    File: :file:`aos_transp.irp.f`
+
+    
+
+
+
+
+.. c:var:: ao_l
+
+    .. code:: text
+
+        integer, allocatable	:: ao_l	(ao_num)
+        integer	:: ao_l_max
+        character*(128), allocatable	:: ao_l_char	(ao_num)
+
+    File: :file:`aos.irp.f`
+
+    :math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c`
+
+
+
+
+.. c:var:: ao_l_char
+
+    .. code:: text
+
+        integer, allocatable	:: ao_l	(ao_num)
+        integer	:: ao_l_max
+        character*(128), allocatable	:: ao_l_char	(ao_num)
+
+    File: :file:`aos.irp.f`
+
+    :math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c`
+
+
+
+
+.. c:var:: ao_l_char_space
+
+    .. code:: text
+
+        character*(4), allocatable	:: ao_l_char_space	(ao_num)
+
+    File: :file:`aos.irp.f`
+
+    Converts an l value to a string
+
+
+
+
+.. c:var:: ao_l_max
+
+    .. code:: text
+
+        integer, allocatable	:: ao_l	(ao_num)
+        integer	:: ao_l_max
+        character*(128), allocatable	:: ao_l_char	(ao_num)
+
+    File: :file:`aos.irp.f`
+
+    :math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c`
+
+
+
+
+.. c:var:: ao_power_ordered_transp_per_nucl
+
+    .. code:: text
+
+        integer, allocatable	:: ao_power_ordered_transp_per_nucl	(3,N_AOs_max,nucl_num)
+
+    File: :file:`aos_transp.irp.f`
+
+    
+
+
+
+
+.. c:var:: ao_prim_num_max
+
+    .. code:: text
+
+        integer	:: ao_prim_num_max
+
+    File: :file:`aos.irp.f`
+
+    Max number of primitives.
+
+
+
+
+.. c:var:: cart_to_sphe_0
+
+    .. code:: text
+
+        double precision, allocatable	:: cart_to_sphe_0	(1,1)
+
+    File: :file:`spherical_to_cartesian.irp.f`
+
+    Spherical -> Cartesian Transformation matrix for l=0
+
+
+
+
+.. c:var:: cart_to_sphe_1
+
+    .. code:: text
+
+        double precision, allocatable	:: cart_to_sphe_1	(3,3)
+
+    File: :file:`spherical_to_cartesian.irp.f`
+
+    Spherical -> Cartesian Transformation matrix for l=1
+
+
+
+
+.. c:var:: cart_to_sphe_2
+
+    .. code:: text
+
+        double precision, allocatable	:: cart_to_sphe_2	(6,5)
+
+    File: :file:`spherical_to_cartesian.irp.f`
+
+    Spherical -> Cartesian Transformation matrix for l=2
+
+
+
+
+.. c:var:: cart_to_sphe_3
+
+    .. code:: text
+
+        double precision, allocatable	:: cart_to_sphe_3	(10,7)
+
+    File: :file:`spherical_to_cartesian.irp.f`
+
+    Spherical -> Cartesian Transformation matrix for l=3
+
+
+
+
+.. c:var:: cart_to_sphe_4
+
+    .. code:: text
+
+        double precision, allocatable	:: cart_to_sphe_4	(15,9)
+
+    File: :file:`spherical_to_cartesian.irp.f`
+
+    Spherical -> Cartesian Transformation matrix for l=4
+
+
+
+
+.. c:var:: cart_to_sphe_5
+
+    .. code:: text
+
+        double precision, allocatable	:: cart_to_sphe_5	(21,11)
+
+    File: :file:`spherical_to_cartesian.irp.f`
+
+    Spherical -> Cartesian Transformation matrix for l=5
+
+
+
+
+.. c:var:: cart_to_sphe_6
+
+    .. code:: text
+
+        double precision, allocatable	:: cart_to_sphe_6	(28,13)
+
+    File: :file:`spherical_to_cartesian.irp.f`
+
+    Spherical -> Cartesian Transformation matrix for l=6
+
+
+
+
+.. c:var:: cart_to_sphe_7
+
+    .. code:: text
+
+        double precision, allocatable	:: cart_to_sphe_7	(36,15)
+
+    File: :file:`spherical_to_cartesian.irp.f`
+
+    Spherical -> Cartesian Transformation matrix for l=7
+
+
+
+
+.. c:var:: cart_to_sphe_8
+
+    .. code:: text
+
+        double precision, allocatable	:: cart_to_sphe_8	(45,17)
+
+    File: :file:`spherical_to_cartesian.irp.f`
+
+    Spherical -> Cartesian Transformation matrix for l=8
+
+
+
+
+.. c:var:: cart_to_sphe_9
+
+    .. code:: text
+
+        double precision, allocatable	:: cart_to_sphe_9	(55,19)
+
+    File: :file:`spherical_to_cartesian.irp.f`
+
+    Spherical -> Cartesian Transformation matrix for l=9
+
+
+
+
+.. c:var:: l_to_charater
+
+    .. code:: text
+
+        character*(128), allocatable	:: l_to_charater	(0:7)
+
+    File: :file:`aos.irp.f`
+
+    Character corresponding to the "l" value of an |AO|
+
+
+
+
+.. c:var:: n_aos_max
+
+    .. code:: text
+
+        integer, allocatable	:: nucl_n_aos	(nucl_num)
+        integer	:: n_aos_max
+
+    File: :file:`aos.irp.f`
+
+    Number of |AOs| per atom
+
+
+
+
+.. c:var:: n_pt_max_i_x
+
+    .. code:: text
+
+        integer	:: n_pt_max_integrals
+        integer	:: n_pt_max_i_x
+
+    File: :file:`dimensions_integrals.irp.f`
+
+    Number of points used in the numerical integrations.
+
+
+
+
+.. c:var:: n_pt_max_integrals
+
+    .. code:: text
+
+        integer	:: n_pt_max_integrals
+        integer	:: n_pt_max_i_x
+
+    File: :file:`dimensions_integrals.irp.f`
+
+    Number of points used in the numerical integrations.
+
+
+
+
+.. c:var:: nucl_aos
+
+    .. code:: text
+
+        integer, allocatable	:: nucl_aos	(nucl_num,N_AOs_max)
+
+    File: :file:`aos.irp.f`
+
+    List of |AOs| centered on each atom
+
+
+
+
+.. c:var:: nucl_aos_transposed
+
+    .. code:: text
+
+        integer, allocatable	:: nucl_aos_transposed	(N_AOs_max,nucl_num)
+
+    File: :file:`aos_transp.irp.f`
+
+    List of AOs attached on each atom
+
+
+
+
+.. c:var:: nucl_list_shell_aos
+
+    .. code:: text
+
+        integer, allocatable	:: nucl_list_shell_aos	(nucl_num,N_AOs_max)
+        integer, allocatable	:: nucl_num_shell_aos	(nucl_num)
+
+    File: :file:`aos.irp.f`
+
+    Index of the shell type |AOs| and of the corresponding |AOs| By convention, for p,d,f and g |AOs|, we take the index of the |AO| with the the corresponding power in the x axis
+
+
+
+
+.. c:var:: nucl_n_aos
+
+    .. code:: text
+
+        integer, allocatable	:: nucl_n_aos	(nucl_num)
+        integer	:: n_aos_max
+
+    File: :file:`aos.irp.f`
+
+    Number of |AOs| per atom
+
+
+
+
+.. c:var:: nucl_num_shell_aos
+
+    .. code:: text
+
+        integer, allocatable	:: nucl_list_shell_aos	(nucl_num,N_AOs_max)
+        integer, allocatable	:: nucl_num_shell_aos	(nucl_num)
+
+    File: :file:`aos.irp.f`
+
+    Index of the shell type |AOs| and of the corresponding |AOs| By convention, for p,d,f and g |AOs|, we take the index of the |AO| with the the corresponding power in the x axis
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: ao_power_index
+
+    .. code:: text
+
+        integer function ao_power_index(nx,ny,nz)
+
+    File: :file:`aos.irp.f`
+
+    Unique index given to a triplet of powers: 
+
+    :math:`\frac{1}{2} (l-n_x) (l-n_x+1) + n_z + 1`
+
+
+
+
+
+.. c:function:: ao_value
+
+    .. code:: text
+
+        double precision function ao_value(i,r)
+
+    File: :file:`aos_value.irp.f`
+
+    return the value of the ith ao at point r
+
+
+
+
+
+.. c:function:: give_all_aos_and_grad_and_lapl_at_r
+
+    .. code:: text
+
+        subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
+
+    File: :file:`aos_value.irp.f`
+
+    input      : r(1) ==> r(1) = x, r(2) = y, r(3) = z output     : aos_array(i) = ao(i) evaluated at r : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
+
+
+
+
+
+.. c:function:: give_all_aos_and_grad_at_r
+
+    .. code:: text
+
+        subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
+
+    File: :file:`aos_value.irp.f`
+
+    input      : r(1) ==> r(1) = x, r(2) = y, r(3) = z output     : aos_array(i) = ao(i) evaluated at r : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
+
+
+
+
+
+.. c:function:: give_all_aos_at_r
+
+    .. code:: text
+
+        subroutine give_all_aos_at_r(r,aos_array)
+
+    File: :file:`aos_value.irp.f`
+
+    input : r == r(1) = x and so on aos_array(i) = aos(i) evaluated in r
+
+
+
+
+
+.. c:function:: give_all_aos_at_r_old
+
+    .. code:: text
+
+        subroutine give_all_aos_at_r_old(r,aos_array)
+
+    File: :file:`aos_value.irp.f`
+
+    gives the values of aos at a given point r
+
+
+
+
+
+.. c:function:: primitive_value
+
+    .. code:: text
+
+        double precision function primitive_value(i,j,r)
+
+    File: :file:`aos_value.irp.f`
+
+    return the value of the jth primitive of ith ao at point r WITHOUT THE COEF
+
+

docs/source/modules/ao_two_e_erf_ints.rst

@@ -0,0 +1,425 @@
+.. _ao_two_e_erf_ints:
+
+.. program:: ao_two_e_erf_ints
+
+.. default-role:: option
+
+======================
+ao_two_e_erf_ints
+======================
+
+Here, all two-electron integrals (:math:`erf(\mu r_{12})/r_{12}`) are computed.
+As they have 4 indices and many are zero, they are stored in a map, as defined
+in :file:`utils/map_module.f90`.
+
+The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter. 
+
+To fetch an |AO| integral, use the
+`get_ao_bielec_integral_erf(i,j,k,l,ao_integrals_erf_map)` function. 
+
+
+The conventions are:
+* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>
+
+
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: io_ao_two_e_integrals_erf
+
+    Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ]
+
+    Default: None
+
+.. option:: mu_erf
+
+    cutting of the interaction in the range separated model
+
+    Default: 0.5
+
+
+Providers
+---------
+
+
+.. c:var:: ao_bielec_integral_erf_schwartz
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_bielec_integral_erf_schwartz	(ao_num,ao_num)
+
+    File: :file:`providers_ao_erf.irp.f`
+
+    Needed to compute Schwartz inequalities
+
+
+
+
+.. c:var:: ao_bielec_integrals_erf_in_map
+
+    .. code:: text
+
+        logical	:: ao_bielec_integrals_erf_in_map
+
+    File: :file:`providers_ao_erf.irp.f`
+
+    Map of Atomic integrals i(r1) j(r2) 1/r12 k(r1) l(r2)
+
+
+
+
+.. c:var:: ao_integrals_erf_cache
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_integrals_erf_cache	(0:64*64*64*64)
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Cache of |AO| integrals for fast access
+
+
+
+
+.. c:var:: ao_integrals_erf_cache_max
+
+    .. code:: text
+
+        integer	:: ao_integrals_erf_cache_min
+        integer	:: ao_integrals_erf_cache_max
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Min and max values of the AOs for which the integrals are in the cache
+
+
+
+
+.. c:var:: ao_integrals_erf_cache_min
+
+    .. code:: text
+
+        integer	:: ao_integrals_erf_cache_min
+        integer	:: ao_integrals_erf_cache_max
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Min and max values of the AOs for which the integrals are in the cache
+
+
+
+
+.. c:var:: ao_integrals_erf_map
+
+    .. code:: text
+
+        type(map_type)	:: ao_integrals_erf_map
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    |AO| integrals
+
+
+
+
+.. c:var:: general_primitive_integral_erf
+
+    .. code:: text
+
+        double precision function general_primitive_integral_erf(dim,            &
+              P_new,P_center,fact_p,p,p_inv,iorder_p,                        &
+              Q_new,Q_center,fact_q,q,q_inv,iorder_q)
+
+    File: :file:`two_e_integrals_erf.irp.f`
+
+    Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: ao_bielec_integral_erf
+
+    .. code:: text
+
+        double precision function ao_bielec_integral_erf(i,j,k,l)
+
+    File: :file:`two_e_integrals_erf.irp.f`
+
+    integral of the AO basis <ik|jl> or (ij|kl) i(r1) j(r1) 1/r12 k(r2) l(r2)
+
+
+
+
+
+.. c:function:: ao_bielec_integral_schwartz_accel_erf
+
+    .. code:: text
+
+        double precision function ao_bielec_integral_schwartz_accel_erf(i,j,k,l)
+
+    File: :file:`two_e_integrals_erf.irp.f`
+
+    integral of the AO basis <ik|jl> or (ij|kl) i(r1) j(r1) 1/r12 k(r2) l(r2)
+
+
+
+
+
+.. c:function:: ao_bielec_integrals_erf_in_map_collector
+
+    .. code:: text
+
+        subroutine ao_bielec_integrals_erf_in_map_collector(zmq_socket_pull)
+
+    File: :file:`integrals_erf_in_map_slave.irp.f`
+
+    Collects results from the AO integral calculation
+
+
+
+
+
+.. c:function:: ao_bielec_integrals_erf_in_map_slave
+
+    .. code:: text
+
+        subroutine ao_bielec_integrals_erf_in_map_slave(thread,iproc)
+
+    File: :file:`integrals_erf_in_map_slave.irp.f`
+
+    Computes a buffer of integrals
+
+
+
+
+
+.. c:function:: ao_bielec_integrals_erf_in_map_slave_inproc
+
+    .. code:: text
+
+        subroutine ao_bielec_integrals_erf_in_map_slave_inproc(i)
+
+    File: :file:`integrals_erf_in_map_slave.irp.f`
+
+    Computes a buffer of integrals. i is the ID of the current thread.
+
+
+
+
+
+.. c:function:: ao_bielec_integrals_erf_in_map_slave_tcp
+
+    .. code:: text
+
+        subroutine ao_bielec_integrals_erf_in_map_slave_tcp(i)
+
+    File: :file:`integrals_erf_in_map_slave.irp.f`
+
+    Computes a buffer of integrals. i is the ID of the current thread.
+
+
+
+
+
+.. c:function:: clear_ao_erf_map
+
+    .. code:: text
+
+        subroutine clear_ao_erf_map
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Frees the memory of the |AO| map
+
+
+
+
+
+.. c:function:: compute_ao_bielec_integrals_erf
+
+    .. code:: text
+
+        subroutine compute_ao_bielec_integrals_erf(j,k,l,sze,buffer_value)
+
+    File: :file:`two_e_integrals_erf.irp.f`
+
+    Compute AO 1/r12 integrals for all i and fixed j,k,l
+
+
+
+
+
+.. c:function:: compute_ao_integrals_erf_jl
+
+    .. code:: text
+
+        subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value)
+
+    File: :file:`two_e_integrals_erf.irp.f`
+
+    Parallel client for AO integrals
+
+
+
+
+
+.. c:function:: dump_ao_integrals_erf
+
+    .. code:: text
+
+        subroutine dump_ao_integrals_erf(filename)
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Save to disk the |AO| erf integrals
+
+
+
+
+
+.. c:function:: eri_erf
+
+    .. code:: text
+
+        double precision function ERI_erf(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
+
+    File: :file:`two_e_integrals_erf.irp.f`
+
+    ATOMIC PRIMTIVE bielectronic integral between the 4 primitives :: primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
+
+
+
+
+
+.. c:function:: get_ao_bielec_integral_erf
+
+    .. code:: text
+
+        double precision function get_ao_bielec_integral_erf(i,j,k,l,map) result(result)
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Gets one |AO| two-electron integral from the |AO| map
+
+
+
+
+
+.. c:function:: get_ao_bielec_integrals_erf
+
+    .. code:: text
+
+        subroutine get_ao_bielec_integrals_erf(j,k,l,sze,out_val)
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Gets multiple |AO| two-electron integral from the |AO| map . All i are retrieved for j,k,l fixed.
+
+
+
+
+
+.. c:function:: get_ao_bielec_integrals_erf_non_zero
+
+    .. code:: text
+
+        subroutine get_ao_bielec_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Gets multiple |AO| two-electron integrals from the |AO| map . All non-zero i are retrieved for j,k,l fixed.
+
+
+
+
+
+.. c:function:: get_ao_erf_map_size
+
+    .. code:: text
+
+        function get_ao_erf_map_size()
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Returns the number of elements in the |AO| map
+
+
+
+
+
+.. c:function:: insert_into_ao_integrals_erf_map
+
+    .. code:: text
+
+        subroutine insert_into_ao_integrals_erf_map(n_integrals,buffer_i, buffer_values)
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Create new entry into |AO| map
+
+
+
+
+
+.. c:function:: integrale_new_erf
+
+    .. code:: text
+
+        subroutine integrale_new_erf(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt)
+
+    File: :file:`two_e_integrals_erf.irp.f`
+
+    calculate the integral of the polynom :: I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q) between ( 0 ; 1)
+
+
+
+
+
+.. c:function:: load_ao_integrals_erf
+
+    .. code:: text
+
+        integer function load_ao_integrals_erf(filename)
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Read from disk the |AO| erf integrals
+
+
+
+
+
+.. c:function:: save_erf_bi_elec_integrals_ao
+
+    .. code:: text
+
+        subroutine save_erf_bi_elec_integrals_ao
+
+    File: :file:`routines_save_integrals_erf.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: save_erf_bielec_ints_ao_into_ints_ao
+
+    .. code:: text
+
+        subroutine save_erf_bielec_ints_ao_into_ints_ao
+
+    File: :file:`routines_save_integrals_erf.irp.f`
+
+    
+
+

docs/source/modules/ao_two_e_ints.rst

@@ -0,0 +1,619 @@
+.. _ao_two_e_ints:
+
+.. program:: ao_two_e_ints
+
+.. default-role:: option
+
+==================
+ao_two_e_ints
+==================
+
+Here, all two-electron integrals (:math:`1/r_{12}`) are computed.
+As they have 4 indices and many are zero, they are stored in a map, as defined
+in :file:`utils/map_module.f90`.
+
+To fetch an |AO| integral, use the
+`get_ao_bielec_integral(i,j,k,l,ao_integrals_map)` function. 
+
+
+The conventions are:
+* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>
+
+
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: io_ao_two_e_integrals
+
+    Read/Write |AO| integrals from/to disk [ Write | Read | None ]
+
+    Default: None
+
+.. option:: ao_integrals_threshold
+
+    If | (pq|rs) | < `ao_integrals_threshold` then (pq|rs) is zero
+
+    Default: 1.e-15
+
+.. option:: do_direct_integrals
+
+    Compute integrals on the fly (very slow, only for debugging)
+
+    Default: False
+
+
+Providers
+---------
+
+
+.. c:var:: ao_bielec_integral_schwartz
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_bielec_integral_schwartz	(ao_num,ao_num)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    Needed to compute Schwartz inequalities
+
+
+
+
+.. c:var:: ao_bielec_integrals_in_map
+
+    .. code:: text
+
+        logical	:: ao_bielec_integrals_in_map
+
+    File: :file:`two_e_integrals.irp.f`
+
+    Map of Atomic integrals i(r1) j(r2) 1/r12 k(r1) l(r2)
+
+
+
+
+.. c:var:: ao_integrals_cache
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_integrals_cache	(0:64*64*64*64)
+
+    File: :file:`map_integrals.irp.f`
+
+    Cache of AO integrals for fast access
+
+
+
+
+.. c:var:: ao_integrals_cache_max
+
+    .. code:: text
+
+        integer	:: ao_integrals_cache_min
+        integer	:: ao_integrals_cache_max
+
+    File: :file:`map_integrals.irp.f`
+
+    Min and max values of the AOs for which the integrals are in the cache
+
+
+
+
+.. c:var:: ao_integrals_cache_min
+
+    .. code:: text
+
+        integer	:: ao_integrals_cache_min
+        integer	:: ao_integrals_cache_max
+
+    File: :file:`map_integrals.irp.f`
+
+    Min and max values of the AOs for which the integrals are in the cache
+
+
+
+
+.. c:var:: ao_integrals_map
+
+    .. code:: text
+
+        type(map_type)	:: ao_integrals_map
+
+    File: :file:`map_integrals.irp.f`
+
+    AO integrals
+
+
+
+
+.. c:var:: gauleg_t2
+
+    .. code:: text
+
+        double precision, allocatable	:: gauleg_t2	(n_pt_max_integrals,n_pt_max_integrals/2)
+        double precision, allocatable	:: gauleg_w	(n_pt_max_integrals,n_pt_max_integrals/2)
+
+    File: :file:`gauss_legendre.irp.f`
+
+    t_w(i,1,k) = w(i) t_w(i,2,k) = t(i)
+
+
+
+
+.. c:var:: gauleg_w
+
+    .. code:: text
+
+        double precision, allocatable	:: gauleg_t2	(n_pt_max_integrals,n_pt_max_integrals/2)
+        double precision, allocatable	:: gauleg_w	(n_pt_max_integrals,n_pt_max_integrals/2)
+
+    File: :file:`gauss_legendre.irp.f`
+
+    t_w(i,1,k) = w(i) t_w(i,2,k) = t(i)
+
+
+
+
+.. c:var:: general_primitive_integral
+
+    .. code:: text
+
+        double precision function general_primitive_integral(dim,            &
+              P_new,P_center,fact_p,p,p_inv,iorder_p,                        &
+              Q_new,Q_center,fact_q,q,q_inv,iorder_q)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
+
+
+
+
+.. c:var:: i_x1_new
+
+    .. code:: text
+
+        recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    recursive function involved in the two-electron integral
+
+
+
+
+.. c:var:: i_x1_pol_mult_a1
+
+    .. code:: text
+
+        recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    recursive function involved in the two-electron integral
+
+
+
+
+.. c:var:: i_x1_pol_mult_a2
+
+    .. code:: text
+
+        recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    recursive function involved in the two-electron integral
+
+
+
+
+.. c:var:: i_x1_pol_mult_recurs
+
+    .. code:: text
+
+        recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    recursive function involved in the two-electron integral
+
+
+
+
+.. c:var:: i_x2_new
+
+    .. code:: text
+
+        recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    recursive function involved in the two-electron integral
+
+
+
+
+.. c:var:: i_x2_pol_mult
+
+    .. code:: text
+
+        recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    recursive function involved in the two-electron integral
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: ao_bielec_integral
+
+    .. code:: text
+
+        double precision function ao_bielec_integral(i,j,k,l)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    integral of the AO basis <ik|jl> or (ij|kl) i(r1) j(r1) 1/r12 k(r2) l(r2)
+
+
+
+
+
+.. c:function:: ao_bielec_integral_schwartz_accel
+
+    .. code:: text
+
+        double precision function ao_bielec_integral_schwartz_accel(i,j,k,l)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    integral of the AO basis <ik|jl> or (ij|kl) i(r1) j(r1) 1/r12 k(r2) l(r2)
+
+
+
+
+
+.. c:function:: ao_bielec_integrals_in_map_collector
+
+    .. code:: text
+
+        subroutine ao_bielec_integrals_in_map_collector(zmq_socket_pull)
+
+    File: :file:`integrals_in_map_slave.irp.f`
+
+    Collects results from the AO integral calculation
+
+
+
+
+
+.. c:function:: ao_bielec_integrals_in_map_slave
+
+    .. code:: text
+
+        subroutine ao_bielec_integrals_in_map_slave(thread,iproc)
+
+    File: :file:`integrals_in_map_slave.irp.f`
+
+    Computes a buffer of integrals
+
+
+
+
+
+.. c:function:: ao_bielec_integrals_in_map_slave_inproc
+
+    .. code:: text
+
+        subroutine ao_bielec_integrals_in_map_slave_inproc(i)
+
+    File: :file:`integrals_in_map_slave.irp.f`
+
+    Computes a buffer of integrals. i is the ID of the current thread.
+
+
+
+
+
+.. c:function:: ao_bielec_integrals_in_map_slave_tcp
+
+    .. code:: text
+
+        subroutine ao_bielec_integrals_in_map_slave_tcp(i)
+
+    File: :file:`integrals_in_map_slave.irp.f`
+
+    Computes a buffer of integrals. i is the ID of the current thread.
+
+
+
+
+
+.. c:function:: ao_l4
+
+    .. code:: text
+
+        integer function ao_l4(i,j,k,l)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    Computes the product of l values of i,j,k,and l
+
+
+
+
+
+.. c:function:: bielec_integrals_index
+
+    .. code:: text
+
+        subroutine bielec_integrals_index(i,j,k,l,i1)
+
+    File: :file:`map_integrals.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: bielec_integrals_index_reverse
+
+    .. code:: text
+
+        subroutine bielec_integrals_index_reverse(i,j,k,l,i1)
+
+    File: :file:`map_integrals.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: clear_ao_map
+
+    .. code:: text
+
+        subroutine clear_ao_map
+
+    File: :file:`map_integrals.irp.f`
+
+    Frees the memory of the AO map
+
+
+
+
+
+.. c:function:: compute_ao_bielec_integrals
+
+    .. code:: text
+
+        subroutine compute_ao_bielec_integrals(j,k,l,sze,buffer_value)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    Compute AO 1/r12 integrals for all i and fixed j,k,l
+
+
+
+
+
+.. c:function:: compute_ao_integrals_jl
+
+    .. code:: text
+
+        subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    Parallel client for AO integrals
+
+
+
+
+
+.. c:function:: dump_ao_integrals
+
+    .. code:: text
+
+        subroutine dump_ao_integrals(filename)
+
+    File: :file:`map_integrals.irp.f`
+
+    Save to disk the |AO| integrals
+
+
+
+
+
+.. c:function:: eri
+
+    .. code:: text
+
+        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)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    ATOMIC PRIMTIVE two-electron integral between the 4 primitives :: primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)
+
+
+
+
+
+.. c:function:: gauleg
+
+    .. code:: text
+
+        subroutine gauleg(x1,x2,x,w,n)
+
+    File: :file:`gauss_legendre.irp.f`
+
+    Gauss-Legendre
+
+
+
+
+
+.. c:function:: get_ao_bielec_integral
+
+    .. code:: text
+
+        double precision function get_ao_bielec_integral(i,j,k,l,map) result(result)
+
+    File: :file:`map_integrals.irp.f`
+
+    Gets one AO bi-electronic integral from the AO map
+
+
+
+
+
+.. c:function:: get_ao_bielec_integrals
+
+    .. code:: text
+
+        subroutine get_ao_bielec_integrals(j,k,l,sze,out_val)
+
+    File: :file:`map_integrals.irp.f`
+
+    Gets multiple AO bi-electronic integral from the AO map . All i are retrieved for j,k,l fixed.
+
+
+
+
+
+.. c:function:: get_ao_bielec_integrals_non_zero
+
+    .. code:: text
+
+        subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
+
+    File: :file:`map_integrals.irp.f`
+
+    Gets multiple AO bi-electronic integral from the AO map . All non-zero i are retrieved for j,k,l fixed.
+
+
+
+
+
+.. c:function:: get_ao_map_size
+
+    .. code:: text
+
+        function get_ao_map_size()
+
+    File: :file:`map_integrals.irp.f`
+
+    Returns the number of elements in the AO map
+
+
+
+
+
+.. c:function:: give_polynom_mult_center_x
+
+    .. code:: text
+
+        subroutine give_polynom_mult_center_x(P_center,Q_center,a_x,d_x,p,q,n_pt_in,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,d,n_pt_out)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    subroutine that returns the explicit polynom in term of the "t" variable of the following polynomw : I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
+
+
+
+
+
+.. c:function:: i_x1_pol_mult
+
+    .. code:: text
+
+        subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    recursive function involved in the two-electron integral
+
+
+
+
+
+.. c:function:: insert_into_ao_integrals_map
+
+    .. code:: text
+
+        subroutine insert_into_ao_integrals_map(n_integrals,buffer_i, buffer_values)
+
+    File: :file:`map_integrals.irp.f`
+
+    Create new entry into AO map
+
+
+
+
+
+.. c:function:: integrale_new
+
+    .. code:: text
+
+        subroutine integrale_new(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    calculate the integral of the polynom :: I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q) between ( 0 ; 1)
+
+
+
+
+
+.. c:function:: load_ao_integrals
+
+    .. code:: text
+
+        integer function load_ao_integrals(filename)
+
+    File: :file:`map_integrals.irp.f`
+
+    Read from disk the |AO| integrals
+
+
+
+
+
+.. c:function:: n_pt_sup
+
+    .. code:: text
+
+        integer function n_pt_sup(a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
+
+    File: :file:`two_e_integrals.irp.f`
+
+    Returns the upper boundary of the degree of the polynomial involved in the bielctronic integral : Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
+
+
+
+
+
+.. c:function:: push_integrals
+
+    .. code:: text
+
+        subroutine push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, task_id)
+
+    File: :file:`integrals_in_map_slave.irp.f`
+
+    Push integrals in the push socket
+
+

docs/source/modules/aux_quantities.rst

@@ -0,0 +1,52 @@
+.. _aux_quantities:
+
+.. program:: aux_quantities
+
+.. default-role:: option
+
+==============
+aux_quantities
+==============
+
+
+This module contains some global variables (such as densities and energies)
+which are stored in the EZFIO folder in a different place than determinants.
+This is used in practice to store density matrices which can be obtained from
+any methods, as long as they are stored in the same MO basis which is used for
+the calculations. In |RSDFT| calculations, this can be done to perform damping
+on the density in order to speed up convergence. 
+
+The main providers of that module are:
+
+* `data_one_body_alpha_dm_mo` and `data_one_body_beta_dm_mo` which are the
+  one-body alpha and beta densities which are necessary read from the EZFIO
+  folder.
+
+
+Thanks to these providers you can use any density matrix that does not
+necessary corresponds to that of the current wave function. 
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: data_energy_var
+
+    Variational energy computed with the wave function
+
+
+.. option:: data_energy_proj
+
+    Projected energy computed with the wave function
+
+
+.. option:: data_one_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/becke_numerical_grid.rst

@@ -0,0 +1,454 @@
+.. _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. No pruning is done on the angular part of the grid. 
+
+The main keyword for that modue is:
+
+* :option:`becke_numerical_grid grid_type_sgn` which controls the precision of the grid according the standard **SG-n** grids. This keyword controls the two providers `n_points_integration_angular` `n_points_radial_grid`. 
+
+The main providers of that module are:
+
+* `n_points_integration_angular` which is the number of angular integration points. WARNING: it obeys to specific rules so it cannot be any integer number. Some of the possible values are [ 50 | 74 | 170 | 194 | 266 | 302 | 590 | 1202 | 2030 | 5810 ] for instance. See :file:`angular.f` for more details.  
+* `n_points_radial_grid` which is the number of radial angular points. This can be any strictly positive integer. Nevertheless, a minimum of 50 is in general necessary. 
+* `final_grid_points` which are the (x,y,z) coordinates of the grid points.
+* `final_weight_at_r_vector` which are the weights at each grid point
+
+
+For a simple example of how to use the grid, see :file:`example.irp.f`. 
+
+The spherical integration uses Lebedev-Laikov grids, which was used from the code distributed through CCL (http://www.ccl.net/). 
+See next section for explanations and citation policies. 
+
+.. code-block:: text
+
+       This subroutine is part of a set of subroutines that generate
+       Lebedev grids [1-6] for integration on a sphere. The original 
+       C-code [1] was kindly provided by Dr. Dmitri N. Laikov and 
+       translated into fortran by Dr. Christoph van Wuellen.
+       This subroutine was translated using a C to fortran77 conversion
+       tool written by Dr. Christoph van Wuellen.
+    
+       Users of this code are asked to include reference [1] in their
+       publications, and in the user- and programmers-manuals 
+       describing their codes.
+    
+       This code was distributed through CCL (http://www.ccl.net/).
+    
+       [1] V.I. Lebedev, and D.N. Laikov
+           "A quadrature formula for the sphere of the 131st
+            algebraic order of accuracy"
+           Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481.
+    
+       [2] V.I. Lebedev
+           "A quadrature formula for the sphere of 59th algebraic
+            order of accuracy"
+           Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286. 
+    
+       [3] V.I. Lebedev, and A.L. Skorokhodov
+           "Quadrature formulas of orders 41, 47, and 53 for the sphere"
+           Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592. 
+    
+       [4] V.I. Lebedev
+           "Spherical quadrature formulas exact to orders 25-29"
+           Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107. 
+    
+       [5] V.I. Lebedev
+           "Quadratures on a sphere"
+           Computational Mathematics and Mathematical Physics, Vol. 16,
+           1976, pp. 10-24. 
+    
+       [6] V.I. Lebedev
+           "Values of the nodes and weights of ninth to seventeenth 
+            order Gauss-Markov quadrature formulae invariant under the
+            octahedron group with inversion"
+           Computational Mathematics and Mathematical Physics, Vol. 15,
+           1975, pp. 44-51.
+    
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: grid_type_sgn
+
+    Type of grid used for the Becke's numerical grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
+
+    Default: 2
+
+
+Providers
+---------
+
+
+.. c:var:: alpha_knowles
+
+    .. code:: text
+
+        double precision, allocatable	:: alpha_knowles	(100)
+
+    File: :file:`integration_radial.irp.f`
+
+    Recommended values for the alpha parameters according to the paper of Knowles (JCP, 104, 1996) as a function of the nuclear charge
+
+
+
+
+.. c:var:: angular_quadrature_points
+
+    .. code:: text
+
+        double precision, allocatable	:: angular_quadrature_points	(n_points_integration_angular,3)
+        double precision, allocatable	:: weights_angular_points	(n_points_integration_angular)
+
+    File: :file:`grid_becke.irp.f`
+
+    weights and grid points for the integration on the angular variables on the unit sphere centered on (0,0,0) According to the LEBEDEV scheme
+
+
+
+
+.. c:var:: dr_radial_integral
+
+    .. code:: text
+
+        double precision, allocatable	:: grid_points_radial	(n_points_radial_grid)
+        double precision	:: dr_radial_integral
+
+    File: :file:`grid_becke.irp.f`
+
+    points in [0,1] to map the radial integral [0,\infty]
+
+
+
+
+.. c:var:: final_grid_points
+
+    .. code:: text
+
+        double precision, allocatable	:: final_grid_points	(3,n_points_final_grid)
+        double precision, allocatable	:: final_weight_at_r_vector	(n_points_final_grid)
+        integer, allocatable	:: index_final_points	(3,n_points_final_grid)
+        integer, allocatable	:: index_final_points_reverse	(n_points_integration_angular,n_points_radial_grid,nucl_num)
+
+    File: :file:`grid_becke_vector.irp.f`
+
+    final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point 
+
+    final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions 
+
+    index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point 
+
+    index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
+
+
+
+
+.. c:var:: final_weight_at_r
+
+    .. code:: text
+
+        double precision, allocatable	:: final_weight_at_r	(n_points_integration_angular,n_points_radial_grid,nucl_num)
+
+    File: :file:`grid_becke.irp.f`
+
+    Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.
+
+
+
+
+.. c:var:: final_weight_at_r_vector
+
+    .. code:: text
+
+        double precision, allocatable	:: final_grid_points	(3,n_points_final_grid)
+        double precision, allocatable	:: final_weight_at_r_vector	(n_points_final_grid)
+        integer, allocatable	:: index_final_points	(3,n_points_final_grid)
+        integer, allocatable	:: index_final_points_reverse	(n_points_integration_angular,n_points_radial_grid,nucl_num)
+
+    File: :file:`grid_becke_vector.irp.f`
+
+    final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point 
+
+    final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions 
+
+    index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point 
+
+    index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
+
+
+
+
+.. c:var:: grid_points_per_atom
+
+    .. code:: text
+
+        double precision, allocatable	:: grid_points_per_atom	(3,n_points_integration_angular,n_points_radial_grid,nucl_num)
+
+    File: :file:`grid_becke.irp.f`
+
+    x,y,z coordinates of grid points used for integration in 3d space
+
+
+
+
+.. c:var:: grid_points_radial
+
+    .. code:: text
+
+        double precision, allocatable	:: grid_points_radial	(n_points_radial_grid)
+        double precision	:: dr_radial_integral
+
+    File: :file:`grid_becke.irp.f`
+
+    points in [0,1] to map the radial integral [0,\infty]
+
+
+
+
+.. c:var:: index_final_points
+
+    .. code:: text
+
+        double precision, allocatable	:: final_grid_points	(3,n_points_final_grid)
+        double precision, allocatable	:: final_weight_at_r_vector	(n_points_final_grid)
+        integer, allocatable	:: index_final_points	(3,n_points_final_grid)
+        integer, allocatable	:: index_final_points_reverse	(n_points_integration_angular,n_points_radial_grid,nucl_num)
+
+    File: :file:`grid_becke_vector.irp.f`
+
+    final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point 
+
+    final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions 
+
+    index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point 
+
+    index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
+
+
+
+
+.. c:var:: index_final_points_reverse
+
+    .. code:: text
+
+        double precision, allocatable	:: final_grid_points	(3,n_points_final_grid)
+        double precision, allocatable	:: final_weight_at_r_vector	(n_points_final_grid)
+        integer, allocatable	:: index_final_points	(3,n_points_final_grid)
+        integer, allocatable	:: index_final_points_reverse	(n_points_integration_angular,n_points_radial_grid,nucl_num)
+
+    File: :file:`grid_becke_vector.irp.f`
+
+    final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point 
+
+    final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions 
+
+    index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point 
+
+    index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
+
+
+
+
+.. c:var:: m_knowles
+
+    .. code:: text
+
+        integer	:: m_knowles
+
+    File: :file:`grid_becke.irp.f`
+
+    value of the "m" parameter in the equation (7) of the paper of Knowles (JCP, 104, 1996)
+
+
+
+
+.. c:var:: n_points_final_grid
+
+    .. code:: text
+
+        integer	:: n_points_final_grid
+
+    File: :file:`grid_becke_vector.irp.f`
+
+    Number of points which are non zero
+
+
+
+
+.. c:var:: n_points_grid_per_atom
+
+    .. code:: text
+
+        integer	:: n_points_grid_per_atom
+
+    File: :file:`grid_becke.irp.f`
+
+    Number of grid points per atom
+
+
+
+
+.. c:var:: n_points_integration_angular
+
+    .. code:: text
+
+        integer	:: n_points_radial_grid
+        integer	:: n_points_integration_angular
+
+    File: :file:`grid_becke.irp.f`
+
+    n_points_radial_grid = number of radial grid points per atom 
+
+    n_points_integration_angular = number of angular grid points per atom 
+
+    These numbers are automatically set by setting the grid_type_sgn parameter
+
+
+
+
+.. c:var:: n_points_radial_grid
+
+    .. code:: text
+
+        integer	:: n_points_radial_grid
+        integer	:: n_points_integration_angular
+
+    File: :file:`grid_becke.irp.f`
+
+    n_points_radial_grid = number of radial grid points per atom 
+
+    n_points_integration_angular = number of angular grid points per atom 
+
+    These numbers are automatically set by setting the grid_type_sgn parameter
+
+
+
+
+.. c:var:: weight_at_r
+
+    .. code:: text
+
+        double precision, allocatable	:: weight_at_r	(n_points_integration_angular,n_points_radial_grid,nucl_num)
+
+    File: :file:`grid_becke.irp.f`
+
+    Weight function at grid points : w_n(r) according to the equation (22) of Becke original paper (JCP, 88, 1988) 
+
+    The "n" discrete variable represents the nucleis which in this array is represented by the last dimension and the points are labelled by the other dimensions.
+
+
+
+
+.. c:var:: weights_angular_points
+
+    .. code:: text
+
+        double precision, allocatable	:: angular_quadrature_points	(n_points_integration_angular,3)
+        double precision, allocatable	:: weights_angular_points	(n_points_integration_angular)
+
+    File: :file:`grid_becke.irp.f`
+
+    weights and grid points for the integration on the angular variables on the unit sphere centered on (0,0,0) According to the LEBEDEV scheme
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: cell_function_becke
+
+    .. code:: text
+
+        double precision function cell_function_becke(r,atom_number)
+
+    File: :file:`step_function_becke.irp.f`
+
+    atom_number :: atom on which the cell function of Becke (1988, JCP,88(4)) r(1:3)                       :: x,y,z coordinantes of the current point
+
+
+
+
+
+.. c:function:: derivative_knowles_function
+
+    .. code:: text
+
+        double precision function derivative_knowles_function(alpha,m,x)
+
+    File: :file:`integration_radial.irp.f`
+
+    Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
+
+
+
+
+
+.. c:function:: example_becke_numerical_grid
+
+    .. code:: text
+
+        subroutine example_becke_numerical_grid
+
+    File: :file:`example.irp.f`
+
+    subroutine that illustrates the main features available in becke_numerical_grid
+
+
+
+
+
+.. c:function:: f_function_becke
+
+    .. code:: text
+
+        double precision function f_function_becke(x)
+
+    File: :file:`step_function_becke.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: knowles_function
+
+    .. code:: text
+
+        double precision function knowles_function(alpha,m,x)
+
+    File: :file:`integration_radial.irp.f`
+
+    Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points : the Log "m" function ( equation (7) in the paper )
+
+
+
+
+
+.. c:function:: step_function_becke
+
+    .. code:: text
+
+        double precision function step_function_becke(x)
+
+    File: :file:`step_function_becke.irp.f`
+
+    Step function of the Becke paper (1988, JCP,88(4))
+
+

docs/source/modules/cis.rst

@@ -0,0 +1,117 @@
+.. _cis:
+
+.. program:: cis
+
+.. default-role:: option
+
+===
+cis
+===
+
+This module contains a CIS program, built by setting the following rules:
+
+* The only generator determinant is the Hartree-Fock (single-reference method)
+* All generated singly excited determinants are included in the wave function (no perturbative
+  selection)
+
+These rules are set in the ``H_apply.irp.f`` file.
+
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: energy
+
+    Variational |CIS| energy
+
+
+
+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
+
+        subroutine H_apply_cis()
+
+    File: :file:`h_apply.irp.f_shell_8`
+
+    Calls H_apply on the |HF| determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+
+
+
+.. c:function:: h_apply_cis_diexc
+
+    .. code:: text
+
+        subroutine H_apply_cis_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in  )
+
+    File: :file:`h_apply.irp.f_shell_8`
+
+    
+
+
+
+
+
+.. c:function:: h_apply_cis_diexcorg
+
+    .. code:: text
+
+        subroutine H_apply_cis_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in  )
+
+    File: :file:`h_apply.irp.f_shell_8`
+
+    Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
+
+
+
+
+
+.. c:function:: h_apply_cis_diexcp
+
+    .. code:: text
+
+        subroutine H_apply_cis_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in  )
+
+    File: :file:`h_apply.irp.f_shell_8`
+
+    
+
+
+
+
+
+.. c:function:: h_apply_cis_monoexc
+
+    .. code:: text
+
+        subroutine H_apply_cis_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in  )
+
+    File: :file:`h_apply.irp.f_shell_8`
+
+    Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
+
+

docs/source/modules/cisd.rst

@@ -0,0 +1,117 @@
+.. _cisd:
+
+.. program:: cisd
+
+.. default-role:: option
+
+====
+cisd
+====
+
+This module contains a CISD program, built by setting the following rules:
+
+* The only generator determinant is the Hartree-Fock (single-reference method)
+* All generated determinants are included in the wave function (no perturbative
+  selection)
+
+These rules are set in the ``H_apply.irp.f`` file.
+
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: energy
+
+    Variational |CISD| energy
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: cisd
+
+    .. code:: text
+
+        subroutine cisd
+
+    File: :file:`cisd.irp.f`
+
+    Configuration Interaction with Single and Double excitations.
+
+
+
+
+
+.. c:function:: h_apply_cisd
+
+    .. code:: text
+
+        subroutine H_apply_cisd()
+
+    File: :file:`h_apply.irp.f_shell_8`
+
+    Calls H_apply on the |HF| determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
+
+
+
+
+
+.. c:function:: h_apply_cisd_diexc
+
+    .. code:: text
+
+        subroutine H_apply_cisd_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in  )
+
+    File: :file:`h_apply.irp.f_shell_8`
+
+    
+
+
+
+
+
+.. c:function:: h_apply_cisd_diexcorg
+
+    .. code:: text
+
+        subroutine H_apply_cisd_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in  )
+
+    File: :file:`h_apply.irp.f_shell_8`
+
+    Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
+
+
+
+
+
+.. c:function:: h_apply_cisd_diexcp
+
+    .. code:: text
+
+        subroutine H_apply_cisd_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in  )
+
+    File: :file:`h_apply.irp.f_shell_8`
+
+    
+
+
+
+
+
+.. c:function:: h_apply_cisd_monoexc
+
+    .. code:: text
+
+        subroutine H_apply_cisd_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in  )
+
+    File: :file:`h_apply.irp.f_shell_8`
+
+    Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
+
+

docs/source/modules/davidson.rst

@@ -0,0 +1,720 @@
+.. _davidson:
+
+.. program:: davidson
+
+.. default-role:: option
+
+========
+davidson
+========
+
+Abstract module for Davidson's diagonalization.
+It contains everything required for the Davidson algorithm, dressed or not. If
+a dressing is used, the dressing column should be defined and the
+:ref:`davidson_dressed` module should be used. If no dressing is required,
+the :ref:`davidson` module should be used, and it has a default zero dressing vector.
+
+The important providers for that module are:
+
+# `psi_energy` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the Hamiltonian, dressed or not. It uses the general subroutine `u_0_H_u_0`. 
+# `psi_energy_bielec` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the standard two-electrons coulomb operator. It uses the general routine `u_0_H_u_0_bielec`. 
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: threshold_davidson
+
+    Thresholds of Davidson's algorithm
+
+    Default: 1.e-10
+
+.. option:: n_states_diag
+
+    Number of states to consider during the Davdison diagonalization
+
+    Default: 4
+
+.. option:: davidson_sze_max
+
+    Number of micro-iterations before re-contracting
+
+    Default: 8
+
+.. option:: state_following
+
+    If |true|, the states are re-ordered to match the input states
+
+    Default: False
+
+.. option:: disk_based_davidson
+
+    If |true|, disk space is used to store the vectors
+
+    Default: False
+
+.. option:: distributed_davidson
+
+    If |true|, use the distributed algorithm
+
+    Default: True
+
+.. option:: only_expected_s2
+
+    If |true|, use filter out all vectors with bad |S^2| values
+
+    Default: True
+
+
+Providers
+---------
+
+
+.. c:var:: ci_eigenvectors
+
+    .. code:: text
+
+        double precision, allocatable	:: ci_electronic_energy	(N_states_diag)
+        double precision, allocatable	:: ci_eigenvectors	(N_det,N_states_diag)
+        double precision, allocatable	:: ci_eigenvectors_s2	(N_states_diag)
+
+    File: :file:`diagonalize_ci.irp.f`
+
+    Eigenvectors/values of the |CI| matrix
+
+
+
+
+.. c:var:: ci_eigenvectors_s2
+
+    .. code:: text
+
+        double precision, allocatable	:: ci_electronic_energy	(N_states_diag)
+        double precision, allocatable	:: ci_eigenvectors	(N_det,N_states_diag)
+        double precision, allocatable	:: ci_eigenvectors_s2	(N_states_diag)
+
+    File: :file:`diagonalize_ci.irp.f`
+
+    Eigenvectors/values of the |CI| matrix
+
+
+
+
+.. c:var:: ci_electronic_energy
+
+    .. code:: text
+
+        double precision, allocatable	:: ci_electronic_energy	(N_states_diag)
+        double precision, allocatable	:: ci_eigenvectors	(N_det,N_states_diag)
+        double precision, allocatable	:: ci_eigenvectors_s2	(N_states_diag)
+
+    File: :file:`diagonalize_ci.irp.f`
+
+    Eigenvectors/values of the |CI| matrix
+
+
+
+
+.. c:var:: ci_energy
+
+    .. code:: text
+
+        double precision, allocatable	:: ci_energy	(N_states_diag)
+
+    File: :file:`diagonalize_ci.irp.f`
+
+    :c:data:`n_states` lowest eigenvalues of the |CI| matrix
+
+
+
+
+.. c:var:: davidson_criterion
+
+    .. code:: text
+
+        character(64)	:: davidson_criterion
+
+    File: :file:`parameters.irp.f`
+
+    Can be : [  energy  | residual | both | wall_time | cpu_time | iterations ]
+
+
+
+
+.. c:var:: dressed_column_idx
+
+    .. code:: text
+
+        integer, allocatable	:: dressed_column_idx	(N_states)
+
+    File: :file:`diagonalization_hs2_dressed.irp.f`
+
+    Index of the dressed columns
+
+
+
+
+.. c:var:: n_states_diag
+
+    .. code:: text
+
+        integer	:: n_states_diag
+
+    File: :file:`input.irp.f`
+
+    Number of states to consider during the Davdison diagonalization
+
+
+
+
+.. c:var:: nthreads_davidson
+
+    .. code:: text
+
+        integer	:: nthreads_davidson
+
+    File: :file:`davidson_parallel.irp.f`
+
+    Number of threads for Davidson
+
+
+
+
+.. c:var:: psi_energy
+
+    .. code:: text
+
+        double precision, allocatable	:: psi_energy	(N_states)
+
+    File: :file:`u0_h_u0.irp.f`
+
+    Electronic energy of the current wave function
+
+
+
+
+.. c:var:: psi_energy_bielec
+
+    .. code:: text
+
+        double precision, allocatable	:: psi_energy_bielec	(N_states)
+
+    File: :file:`u0_wee_u0.irp.f`
+
+    Energy of the current wave function
+
+
+
+
+.. c:var:: psi_energy_with_nucl_rep
+
+    .. code:: text
+
+        double precision, allocatable	:: psi_energy_with_nucl_rep	(N_states)
+
+    File: :file:`u0_h_u0.irp.f`
+
+    Energy of the wave function with the nuclear repulsion energy.
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: davidson_collector
+
+    .. code:: text
+
+        subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull, v0, s0, sze, N_st)
+
+    File: :file:`davidson_parallel.irp.f`
+
+    Routine collecting the results of the workers in Davidson's algorithm.
+
+
+
+
+
+.. c:function:: davidson_converged
+
+    .. code:: text
+
+        subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)
+
+    File: :file:`parameters.irp.f`
+
+    True if the Davidson algorithm is converged
+
+
+
+
+
+.. c:function:: davidson_diag_hjj_sjj
+
+    .. code:: text
+
+        subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,dressing_state,converged)
+
+    File: :file:`diagonalization_hs2_dressed.irp.f`
+
+    Davidson diagonalization with specific diagonal elements of the H matrix 
+
+    H_jj : specific diagonal H matrix elements to diagonalize de Davidson 
+
+    S2_out : Output : s^2 
+
+    dets_in : bitmasks corresponding to determinants 
+
+    u_in : guess coefficients on the various states. Overwritten on exit 
+
+    dim_in : leftmost dimension of u_in 
+
+    sze : Number of determinants 
+
+    N_st : Number of eigenstates 
+
+    N_st_diag : Number of states in which H is diagonalized. Assumed > sze 
+
+    Initial guess vectors are not necessarily orthonormal
+
+
+
+
+
+.. c:function:: davidson_diag_hs2
+
+    .. code:: text
+
+        subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,dressing_state,converged)
+
+    File: :file:`diagonalization_hs2_dressed.irp.f`
+
+    Davidson diagonalization. 
+
+    dets_in : bitmasks corresponding to determinants 
+
+    u_in : guess coefficients on the various states. Overwritten on exit 
+
+    dim_in : leftmost dimension of u_in 
+
+    sze : Number of determinants 
+
+    N_st : Number of eigenstates 
+
+    Initial guess vectors are not necessarily orthonormal
+
+
+
+
+
+.. c:function:: davidson_pull_results
+
+    .. code:: text
+
+        subroutine davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id)
+
+    File: :file:`davidson_parallel.irp.f`
+
+    Pull the results of  :math:`H|U \rangle`  on the master.
+
+
+
+
+
+.. c:function:: davidson_push_results
+
+    .. code:: text
+
+        subroutine davidson_push_results(zmq_socket_push, v_t, s_t, imin, imax, task_id)
+
+    File: :file:`davidson_parallel.irp.f`
+
+    Push the results of  :math:`H|U \rangle`  from a worker to the master.
+
+
+
+
+
+.. c:function:: davidson_run_slave
+
+    .. code:: text
+
+        subroutine davidson_run_slave(thread,iproc)
+
+    File: :file:`davidson_parallel.irp.f`
+
+    Slave routine for Davidson's diagonalization.
+
+
+
+
+
+.. c:function:: davidson_slave_inproc
+
+    .. code:: text
+
+        subroutine davidson_slave_inproc(i)
+
+    File: :file:`davidson_parallel.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: davidson_slave_tcp
+
+    .. code:: text
+
+        subroutine davidson_slave_tcp(i)
+
+    File: :file:`davidson_parallel.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: davidson_slave_work
+
+    .. code:: text
+
+        subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze, worker_id)
+
+    File: :file:`davidson_parallel.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: diagonalize_ci
+
+    .. code:: text
+
+        subroutine diagonalize_CI
+
+    File: :file:`diagonalize_ci.irp.f`
+
+    Replace the coefficients of the |CI| states by the coefficients of the eigenstates of the |CI| matrix.
+
+
+
+
+
+.. 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_wee_u0.irp.f`
+
+    Computes  :math:`v_0 = H|u_0\rangle`  and  :math:`s_0 = S^2 |u_0\rangle` 
+
+    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_wee_u0.irp.f`
+
+    Computes  :math:`v_t = H|u_t\rangle`  and  :math:`s_t = S^2 |u_t\rangle` 
+
+    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_wee_u0.irp.f_template_457`
+
+    Computes  :math:`v_t = H|u_t angle`  and  :math:`s_t = S^2 |u_t angle` 
+
+    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_wee_u0.irp.f_template_457`
+
+    Computes  :math:`v_t = H|u_t angle`  and  :math:`s_t = S^2 |u_t angle` 
+
+    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_wee_u0.irp.f_template_457`
+
+    Computes  :math:`v_t = H|u_t angle`  and  :math:`s_t = S^2 |u_t angle` 
+
+    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_wee_u0.irp.f_template_457`
+
+    Computes  :math:`v_t = H|u_t angle`  and  :math:`s_t = S^2 |u_t angle` 
+
+    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_wee_u0.irp.f_template_457`
+
+    Computes  :math:`v_t = H|u_t angle`  and  :math:`s_t = S^2 |u_t angle` 
+
+    Default should be 1,N_det,0,1
+
+
+
+
+
+.. c:function:: h_s2_u_0_nstates_openmp
+
+    .. code:: text
+
+        subroutine H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)
+
+    File: :file:`u0_h_u0.irp.f`
+
+    Computes  :math:`v_0 = H|u_0\rangle`  and  :math:`s_0 = S^2 |u_0\rangle` . 
+
+    Assumes that the determinants are in psi_det 
+
+    istart, iend, ishift, istep are used in ZMQ parallelization.
+
+
+
+
+
+.. c:function:: h_s2_u_0_nstates_openmp_work
+
+    .. code:: text
+
+        subroutine H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
+
+    File: :file:`u0_h_u0.irp.f`
+
+    Computes  :math:`v_t = H|u_t\rangle`  and  :math:`s_t = S^2 |u_t\rangle` 
+
+    Default should be 1,N_det,0,1
+
+
+
+
+
+.. c:function:: h_s2_u_0_nstates_openmp_work_1
+
+    .. code:: text
+
+        subroutine H_S2_u_0_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
+
+    File: :file:`u0_h_u0.irp.f_template_468`
+
+    Computes  :math:`v_t = H|u_t angle`  and  :math:`s_t = S^2 |u_t angle` 
+
+    Default should be 1,N_det,0,1
+
+
+
+
+
+.. c:function:: h_s2_u_0_nstates_openmp_work_2
+
+    .. code:: text
+
+        subroutine H_S2_u_0_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
+
+    File: :file:`u0_h_u0.irp.f_template_468`
+
+    Computes  :math:`v_t = H|u_t angle`  and  :math:`s_t = S^2 |u_t angle` 
+
+    Default should be 1,N_det,0,1
+
+
+
+
+
+.. c:function:: h_s2_u_0_nstates_openmp_work_3
+
+    .. code:: text
+
+        subroutine H_S2_u_0_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
+
+    File: :file:`u0_h_u0.irp.f_template_468`
+
+    Computes  :math:`v_t = H|u_t angle`  and  :math:`s_t = S^2 |u_t angle` 
+
+    Default should be 1,N_det,0,1
+
+
+
+
+
+.. c:function:: h_s2_u_0_nstates_openmp_work_4
+
+    .. code:: text
+
+        subroutine H_S2_u_0_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
+
+    File: :file:`u0_h_u0.irp.f_template_468`
+
+    Computes  :math:`v_t = H|u_t angle`  and  :math:`s_t = S^2 |u_t angle` 
+
+    Default should be 1,N_det,0,1
+
+
+
+
+
+.. c:function:: h_s2_u_0_nstates_openmp_work_n_int
+
+    .. code:: text
+
+        subroutine H_S2_u_0_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
+
+    File: :file:`u0_h_u0.irp.f_template_468`
+
+    Computes  :math:`v_t = H|u_t angle`  and  :math:`s_t = S^2 |u_t angle` 
+
+    Default should be 1,N_det,0,1
+
+
+
+
+
+.. c:function:: h_s2_u_0_nstates_zmq
+
+    .. code:: text
+
+        subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
+
+    File: :file:`davidson_parallel.irp.f`
+
+    Computes  :math:`v_0 = H|u_0\rangle`  and  :math:`s_0 = S^2 |u_0\rangle` 
+
+    n : number of determinants 
+
+    H_jj : array of  :math:`\langle j|H|j \rangle` 
+
+    S2_jj : array of  :math:`\langle j|S^2|j \rangle`
+
+
+
+
+
+.. c:function:: u_0_h_u_0
+
+    .. code:: text
+
+        subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
+
+    File: :file:`u0_h_u0.irp.f`
+
+    Computes  :math:`E_0 = \frac{\langle u_0|H|u_0 \rangle}{\langle u_0|u_0 \rangle}` 
+
+    n : number of determinants 
+
+
+
+
+
+
+
+.. 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_wee_u0.irp.f`
+
+    Computes  :math:`E_0 = \frac{ \langle u_0|H|u_0\rangle}{\langle u_0|u_0 \rangle}` . 
+
+    n : number of determinants 
+
+
+
+
+
+
+
+.. c:function:: zmq_get_n_states_diag
+
+    .. code:: text
+
+        integer function zmq_get_N_states_diag(zmq_to_qp_run_socket, worker_id)
+
+    File: :file:`davidson_parallel.irp.f`
+
+    Get N_states_diag from the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_put_n_states_diag
+
+    .. code:: text
+
+        integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
+
+    File: :file:`davidson_parallel.irp.f`
+
+    Put N_states_diag on the qp_run scheduler
+
+

docs/source/modules/davidson_dressed.rst

@@ -0,0 +1,13 @@
+.. _davidson_dressed:
+
+.. program:: davidson_dressed
+
+.. default-role:: option
+
+================
+davidson_dressed
+================
+
+Davidson with single-column dressing.
+
+

docs/source/modules/davidson_undressed.rst

@@ -0,0 +1,45 @@
+.. _davidson_undressed:
+
+.. program:: davidson_undressed
+
+.. default-role:: option
+
+==================
+davidson_undressed
+==================
+
+Module for main files Davidson's algorithm with no dressing.
+
+
+
+
+Providers
+---------
+
+
+.. c:var:: dressing_column_h
+
+    .. code:: text
+
+        double precision, allocatable	:: dressing_column_h	(N_det,N_states)
+        double precision, allocatable	:: dressing_column_s	(N_det,N_states)
+
+    File: :file:`null_dressing_vector.irp.f`
+
+    Null dressing vectors
+
+
+
+
+.. c:var:: dressing_column_s
+
+    .. code:: text
+
+        double precision, allocatable	:: dressing_column_h	(N_det,N_states)
+        double precision, allocatable	:: dressing_column_s	(N_det,N_states)
+
+    File: :file:`null_dressing_vector.irp.f`
+
+    Null dressing vectors
+
+

docs/source/modules/density_for_dft.rst

@@ -0,0 +1,119 @@
+.. _density_for_dft:
+
+.. program:: density_for_dft
+
+.. default-role:: option
+
+===============
+density_for_dft
+===============
+
+
+This module defines the *provider* of the density used for the DFT related calculations. 
+This definition is done through the keyword :option:`density_for_dft density_for_dft`. 
+The density can be: 
+
+* WFT : the density is computed with a potentially multi determinant wave function (see variables `psi_det` and `psi_det`)# input_density : the density is set to a density previously stored in the |EZFIO| folder (see ``aux_quantities``)
+* damping_rs_dft : the density is damped between the input_density and the WFT density, with a damping factor of :option:`density_for_dft damping_for_rs_dft`
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: density_for_dft
+
+    Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT.
+
+    Default: WFT
+
+.. option:: damping_for_rs_dft
+
+    damping factor for the density used in RSFT.
+
+    Default: 0.5
+
+
+Providers
+---------
+
+
+.. c:var:: one_body_dm_alpha_ao_for_dft
+
+    .. code:: text
+
+        double precision, allocatable	:: one_body_dm_alpha_ao_for_dft	(ao_num,ao_num,N_states)
+        double precision, allocatable	:: one_body_dm_beta_ao_for_dft	(ao_num,ao_num,N_states)
+
+    File: :file:`density_for_dft.irp.f`
+
+    one body density matrix on the AO basis based on one_body_dm_mo_alpha_for_dft
+
+
+
+
+.. c:var:: one_body_dm_average_mo_for_dft
+
+    .. code:: text
+
+        double precision, allocatable	:: one_body_dm_average_mo_for_dft	(mo_num,mo_num)
+
+    File: :file:`density_for_dft.irp.f`
+
+    
+
+
+
+
+.. c:var:: one_body_dm_beta_ao_for_dft
+
+    .. code:: text
+
+        double precision, allocatable	:: one_body_dm_alpha_ao_for_dft	(ao_num,ao_num,N_states)
+        double precision, allocatable	:: one_body_dm_beta_ao_for_dft	(ao_num,ao_num,N_states)
+
+    File: :file:`density_for_dft.irp.f`
+
+    one body density matrix on the AO basis based on one_body_dm_mo_alpha_for_dft
+
+
+
+
+.. c:var:: one_body_dm_mo_alpha_for_dft
+
+    .. code:: text
+
+        double precision, allocatable	:: one_body_dm_mo_alpha_for_dft	(mo_num,mo_num,N_states)
+
+    File: :file:`density_for_dft.irp.f`
+
+    density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density
+
+
+
+
+.. c:var:: one_body_dm_mo_beta_for_dft
+
+    .. code:: text
+
+        double precision, allocatable	:: one_body_dm_mo_beta_for_dft	(mo_num,mo_num,N_states)
+
+    File: :file:`density_for_dft.irp.f`
+
+    density matrix for beta  electrons in the MO basis used for all DFT calculations based on the density
+
+
+
+
+.. c:var:: one_body_dm_mo_for_dft
+
+    .. code:: text
+
+        double precision, allocatable	:: one_body_dm_mo_for_dft	(mo_num,mo_num,N_states)
+
+    File: :file:`density_for_dft.irp.f`
+
+    
+
+

docs/source/modules/dft_keywords.rst

@@ -0,0 +1,59 @@
+.. _dft_keywords:
+
+.. program:: dft_keywords
+
+.. default-role:: option
+
+============
+dft_keywords
+============
+
+This module contains the main keywords related to a DFT calculation or RS-DFT calculation, such as:
+
+* :option:`dft_keywords exchange_functional`
+* :option:`dft_keywords correlation_functional`
+* :option:`dft_keywords HF_exchange`  : only relevent for the :c:func:`rs_ks_scf` program
+
+The keyword for the **range separation parameter**  :math:`\mu` is the :option:`ao_two_e_erf_ints mu_erf` keyword. 
+
+The keyword for the type of density used in RS-DFT calculation with a multi-configurational wave function is the :option:`density_for_dft density_for_dft` keyword.
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: exchange_functional
+
+    name of the exchange functional
+
+    Default: short_range_LDA
+
+.. option:: correlation_functional
+
+    name of the correlation functional
+
+    Default: short_range_LDA
+
+.. option:: HF_exchange
+
+    Percentage of HF exchange in the DFT model
+
+    Default: 0.
+
+
+Providers
+---------
+
+
+.. c:var:: dft_type
+
+    .. code:: text
+
+        character*(32)	:: dft_type
+
+    File: :file:`keywords.irp.f`
+
+    defines the type of DFT applied: LDA, GGA etc ...
+
+

docs/source/modules/dft_utils_in_r.rst

@@ -0,0 +1,361 @@
+.. _dft_utils_in_r:
+
+.. program:: dft_utils_in_r
+
+.. default-role:: option
+
+==============
+dft_utils_in_r
+==============
+
+This module contains most of the fundamental quantities (AOs, MOs or density derivatives) evaluated in real-space representation that are needed for the various DFT modules. 
+
+As these quantities might be used and re-used, the values at each point of the grid are stored (see ``becke_numerical_grid`` for more information on the grid).  
+
+The main providers for this module are:
+
+* `aos_in_r_array`: values of the |AO| basis on the grid point.
+* `mos_in_r_array`: values of the |MO| basis on the grid point.
+* `one_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points.
+
+
+
+
+Providers
+---------
+
+
+.. c:var:: aos_grad_in_r_array
+
+    .. code:: text
+
+        double precision, allocatable	:: aos_grad_in_r_array	(ao_num,n_points_final_grid,3)
+        double precision, allocatable	:: aos_grad_in_r_array_transp	(n_points_final_grid,ao_num,3)
+
+    File: :file:`ao_in_r.irp.f`
+
+    aos_grad_in_r_array(i,j,k)          = value of the kth component of the gradient of ith ao on the jth grid point 
+
+    aos_grad_in_r_array_transp(i,j,k)   = value of the kth component of the gradient of jth ao on the ith grid point 
+
+    k = 1 : x, k= 2, y, k  3, z
+
+
+
+
+.. c:var:: aos_grad_in_r_array_transp
+
+    .. code:: text
+
+        double precision, allocatable	:: aos_grad_in_r_array	(ao_num,n_points_final_grid,3)
+        double precision, allocatable	:: aos_grad_in_r_array_transp	(n_points_final_grid,ao_num,3)
+
+    File: :file:`ao_in_r.irp.f`
+
+    aos_grad_in_r_array(i,j,k)          = value of the kth component of the gradient of ith ao on the jth grid point 
+
+    aos_grad_in_r_array_transp(i,j,k)   = value of the kth component of the gradient of jth ao on the ith grid point 
+
+    k = 1 : x, k= 2, y, k  3, z
+
+
+
+
+.. c:var:: aos_in_r_array
+
+    .. code:: text
+
+        double precision, allocatable	:: aos_in_r_array	(ao_num,n_points_final_grid)
+        double precision, allocatable	:: aos_in_r_array_transp	(n_points_final_grid,ao_num)
+
+    File: :file:`ao_in_r.irp.f`
+
+    aos_in_r_array(i,j)        = value of the ith ao on the jth grid point 
+
+    aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
+
+
+
+
+.. c:var:: aos_in_r_array_transp
+
+    .. code:: text
+
+        double precision, allocatable	:: aos_in_r_array	(ao_num,n_points_final_grid)
+        double precision, allocatable	:: aos_in_r_array_transp	(n_points_final_grid,ao_num)
+
+    File: :file:`ao_in_r.irp.f`
+
+    aos_in_r_array(i,j)        = value of the ith ao on the jth grid point 
+
+    aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
+
+
+
+
+.. c:var:: aos_lapl_in_r_array
+
+    .. code:: text
+
+        double precision, allocatable	:: aos_lapl_in_r_array	(ao_num,n_points_final_grid,3)
+        double precision, allocatable	:: aos_lapl_in_r_array_transp	(n_points_final_grid,ao_num,3)
+
+    File: :file:`ao_in_r.irp.f`
+
+    aos_lapl_in_r_array(i,j,k)          = value of the kth component of the laplacian of ith ao on the jth grid point 
+
+    aos_lapl_in_r_array_transp(i,j,k)   = value of the kth component of the laplacian of jth ao on the ith grid point 
+
+    k = 1 : x, k= 2, y, k  3, z
+
+
+
+
+.. c:var:: aos_lapl_in_r_array_transp
+
+    .. code:: text
+
+        double precision, allocatable	:: aos_lapl_in_r_array	(ao_num,n_points_final_grid,3)
+        double precision, allocatable	:: aos_lapl_in_r_array_transp	(n_points_final_grid,ao_num,3)
+
+    File: :file:`ao_in_r.irp.f`
+
+    aos_lapl_in_r_array(i,j,k)          = value of the kth component of the laplacian of ith ao on the jth grid point 
+
+    aos_lapl_in_r_array_transp(i,j,k)   = value of the kth component of the laplacian of jth ao on the ith grid point 
+
+    k = 1 : x, k= 2, y, k  3, z
+
+
+
+
+.. c:var:: mos_grad_in_r_array
+
+    .. code:: text
+
+        double precision, allocatable	:: mos_grad_in_r_array	(mo_num,n_points_final_grid,3)
+
+    File: :file:`mo_in_r.irp.f`
+
+    mos_grad_in_r_array(i,j,k)          = value of the kth component of the gradient of ith mo on the jth grid point 
+
+    mos_grad_in_r_array_transp(i,j,k)   = value of the kth component of the gradient of jth mo on the ith grid point 
+
+    k = 1 : x, k= 2, y, k  3, z
+
+
+
+
+.. c:var:: mos_in_r_array
+
+    .. code:: text
+
+        double precision, allocatable	:: mos_in_r_array	(mo_num,n_points_final_grid)
+        double precision, allocatable	:: mos_in_r_array_transp	(n_points_final_grid,mo_num)
+
+    File: :file:`mo_in_r.irp.f`
+
+    mos_in_r_array(i,j)        = value of the ith mo on the jth grid point 
+
+    mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
+
+
+
+
+.. c:var:: mos_in_r_array_transp
+
+    .. code:: text
+
+        double precision, allocatable	:: mos_in_r_array	(mo_num,n_points_final_grid)
+        double precision, allocatable	:: mos_in_r_array_transp	(n_points_final_grid,mo_num)
+
+    File: :file:`mo_in_r.irp.f`
+
+    mos_in_r_array(i,j)        = value of the ith mo on the jth grid point 
+
+    mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
+
+
+
+
+.. c:var:: mos_lapl_in_r_array
+
+    .. code:: text
+
+        double precision, allocatable	:: mos_lapl_in_r_array	(mo_num,n_points_final_grid,3)
+
+    File: :file:`mo_in_r.irp.f`
+
+    mos_lapl_in_r_array(i,j,k)          = value of the kth component of the laplacian of ith mo on the jth grid point 
+
+    mos_lapl_in_r_array_transp(i,j,k)   = value of the kth component of the laplacian of jth mo on the ith grid point 
+
+    k = 1 : x, k= 2, y, k  3, z
+
+
+
+
+.. c:var:: one_body_dm_alpha_at_r
+
+    .. code:: text
+
+        double precision, allocatable	:: one_body_dm_alpha_at_r	(n_points_final_grid,N_states)
+        double precision, allocatable	:: one_body_dm_beta_at_r	(n_points_final_grid,N_states)
+
+    File: :file:`dm_in_r.irp.f`
+
+    one_body_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate) one_body_dm_beta_at_r(i,istate) =  n_beta(r_i,istate) where r_i is the ith point of the grid and istate is the state number
+
+
+
+
+.. c:var:: one_body_dm_beta_at_r
+
+    .. code:: text
+
+        double precision, allocatable	:: one_body_dm_alpha_at_r	(n_points_final_grid,N_states)
+        double precision, allocatable	:: one_body_dm_beta_at_r	(n_points_final_grid,N_states)
+
+    File: :file:`dm_in_r.irp.f`
+
+    one_body_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate) one_body_dm_beta_at_r(i,istate) =  n_beta(r_i,istate) where r_i is the ith point of the grid and istate is the state number
+
+
+
+
+.. c:var:: one_body_grad_2_dm_alpha_at_r
+
+    .. code:: text
+
+        double precision, allocatable	:: one_dm_and_grad_alpha_in_r	(4,n_points_final_grid,N_states)
+        double precision, allocatable	:: one_dm_and_grad_beta_in_r	(4,n_points_final_grid,N_states)
+        double precision, allocatable	:: one_body_grad_2_dm_alpha_at_r	(n_points_final_grid,N_states)
+        double precision, allocatable	:: one_body_grad_2_dm_beta_at_r	(n_points_final_grid,N_states)
+
+    File: :file:`dm_in_r.irp.f`
+
+    one_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_body_grad_2_dm_alpha_at_r(i,istate)      = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
+
+
+
+
+.. c:var:: one_body_grad_2_dm_beta_at_r
+
+    .. code:: text
+
+        double precision, allocatable	:: one_dm_and_grad_alpha_in_r	(4,n_points_final_grid,N_states)
+        double precision, allocatable	:: one_dm_and_grad_beta_in_r	(4,n_points_final_grid,N_states)
+        double precision, allocatable	:: one_body_grad_2_dm_alpha_at_r	(n_points_final_grid,N_states)
+        double precision, allocatable	:: one_body_grad_2_dm_beta_at_r	(n_points_final_grid,N_states)
+
+    File: :file:`dm_in_r.irp.f`
+
+    one_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_body_grad_2_dm_alpha_at_r(i,istate)      = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
+
+
+
+
+.. c:var:: one_dm_alpha_in_r
+
+    .. code:: text
+
+        double precision, allocatable	:: one_dm_alpha_in_r	(n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
+        double precision, allocatable	:: one_dm_beta_in_r	(n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
+
+    File: :file:`dm_in_r.irp.f`
+
+    
+
+
+
+
+.. c:var:: one_dm_and_grad_alpha_in_r
+
+    .. code:: text
+
+        double precision, allocatable	:: one_dm_and_grad_alpha_in_r	(4,n_points_final_grid,N_states)
+        double precision, allocatable	:: one_dm_and_grad_beta_in_r	(4,n_points_final_grid,N_states)
+        double precision, allocatable	:: one_body_grad_2_dm_alpha_at_r	(n_points_final_grid,N_states)
+        double precision, allocatable	:: one_body_grad_2_dm_beta_at_r	(n_points_final_grid,N_states)
+
+    File: :file:`dm_in_r.irp.f`
+
+    one_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_body_grad_2_dm_alpha_at_r(i,istate)      = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
+
+
+
+
+.. c:var:: one_dm_and_grad_beta_in_r
+
+    .. code:: text
+
+        double precision, allocatable	:: one_dm_and_grad_alpha_in_r	(4,n_points_final_grid,N_states)
+        double precision, allocatable	:: one_dm_and_grad_beta_in_r	(4,n_points_final_grid,N_states)
+        double precision, allocatable	:: one_body_grad_2_dm_alpha_at_r	(n_points_final_grid,N_states)
+        double precision, allocatable	:: one_body_grad_2_dm_beta_at_r	(n_points_final_grid,N_states)
+
+    File: :file:`dm_in_r.irp.f`
+
+    one_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) one_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) one_body_grad_2_dm_alpha_at_r(i,istate)      = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2 where r_i is the ith point of the grid and istate is the state number
+
+
+
+
+.. c:var:: one_dm_beta_in_r
+
+    .. code:: text
+
+        double precision, allocatable	:: one_dm_alpha_in_r	(n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
+        double precision, allocatable	:: one_dm_beta_in_r	(n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
+
+    File: :file:`dm_in_r.irp.f`
+
+    
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r
+
+    .. code:: text
+
+        subroutine density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
+
+    File: :file:`dm_in_r.irp.f`
+
+    input      : r(1) ==> r(1) = x, r(2) = y, r(3) = z output     : dm_a = alpha density evaluated at r : dm_b = beta  density evaluated at r : aos_array(i) = ao(i) evaluated at r : grad_dm_a(1) = X gradient of the alpha density evaluated in r : grad_dm_a(1) = X gradient of the beta  density evaluated in r : grad_aos_array(1) = X gradient of the aos(i) evaluated at r
+
+
+
+
+
+.. c:function:: dm_dft_alpha_beta_and_all_aos_at_r
+
+    .. code:: text
+
+        subroutine dm_dft_alpha_beta_and_all_aos_at_r(r,dm_a,dm_b,aos_array)
+
+    File: :file:`dm_in_r.irp.f`
+
+    input: r(1) ==> r(1) = x, r(2) = y, r(3) = z output : dm_a = alpha density evaluated at r output : dm_b = beta  density evaluated at r output : aos_array(i) = ao(i) evaluated at r
+
+
+
+
+
+.. c:function:: dm_dft_alpha_beta_at_r
+
+    .. code:: text
+
+        subroutine dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
+
+    File: :file:`dm_in_r.irp.f`
+
+    input: r(1) ==> r(1) = x, r(2) = y, r(3) = z output : dm_a = alpha density evaluated at r(3) output : dm_b = beta  density evaluated at r(3)
+
+

docs/source/modules/dressing.rst

@@ -0,0 +1,36 @@
+.. _dressing:
+
+.. program:: dressing
+
+.. default-role:: option
+
+=========
+dress_zmq
+=========
+
+Module to facilitate the construction of modules using dressed
+Hamiltonians, parallelized with |ZeroMQ|.
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: thresh_dressed_ci
+
+    Threshold on the convergence of the dressed |CI| energy
+
+    Default: 1.e-5
+
+.. option:: n_it_max_dressed_ci
+
+    Maximum number of dressed |CI| iterations
+
+    Default: 10
+
+.. option:: dress_relative_error
+
+    Stop stochastic dressing when the relative error is smaller than :option:`perturbation PT2_relative_error`
+
+    Default: 0.001

docs/source/modules/electrons.rst

@@ -0,0 +1,76 @@
+.. _electrons:
+
+.. program:: electrons
+
+.. default-role:: option
+
+=========
+electrons
+=========
+
+Describes the electrons. For the moment, only the number of alpha
+and beta electrons are provided by this module.
+
+
+Assumptions
+===========
+
+* `elec_num` >= 0
+* `elec_alpha_num` >= 0
+* `elec_beta_num` >= 0
+* `elec_alpha_num` >= `elec_beta_num`
+
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: elec_alpha_num
+
+    Numbers of electrons alpha ("up")
+
+
+.. option:: elec_beta_num
+
+    Numbers of electrons beta ("down")
+
+
+.. option:: elec_num
+
+    Numbers total of electrons (alpha + beta)
+
+    Default: = electrons.elec_alpha_num + electrons.elec_beta_num
+
+
+Providers
+---------
+
+
+.. c:var:: elec_num
+
+    .. code:: text
+
+        integer	:: elec_num
+        integer, allocatable	:: elec_num_tab	(2)
+
+    File: :file:`electrons.irp.f`
+
+    Numbers of alpha ("up") , beta ("down") and total electrons
+
+
+
+
+.. c:var:: elec_num_tab
+
+    .. code:: text
+
+        integer	:: elec_num
+        integer, allocatable	:: elec_num_tab	(2)
+
+    File: :file:`electrons.irp.f`
+
+    Numbers of alpha ("up") , beta ("down") and total electrons
+
+

docs/source/modules/ezfio_files.rst

@@ -0,0 +1,151 @@
+.. _ezfio_files:
+
+.. program:: ezfio_files
+
+.. default-role:: option
+
+===========
+ezfio_files
+===========
+
+This modules essentially contains the name of the |EZFIO| directory in the
+:c:data:`ezfio_filename` variable. This is read as the first argument of the
+command-line, or as the :envvar:`QP_INPUT` environment variable.
+
+
+
+
+Providers
+---------
+
+
+.. c:var:: ezfio_filename
+
+    .. code:: text
+
+        character*(128)	:: ezfio_filename
+
+    File: :file:`ezfio.irp.f`
+
+    Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment variable if it is set, or as the 1st argument of the command line.
+
+
+
+
+.. c:var:: ezfio_work_dir
+
+    .. code:: text
+
+        character*(128)	:: ezfio_work_dir
+
+    File: :file:`ezfio.irp.f`
+
+    EZFIO/work/
+
+
+
+
+.. c:var:: output_cpu_time_0
+
+    .. code:: text
+
+        double precision	:: output_wall_time_0
+        double precision	:: output_cpu_time_0
+
+    File: :file:`output.irp.f`
+
+    Initial CPU and wall times when printing in the output files
+
+
+
+
+.. c:var:: output_wall_time_0
+
+    .. code:: text
+
+        double precision	:: output_wall_time_0
+        double precision	:: output_cpu_time_0
+
+    File: :file:`output.irp.f`
+
+    Initial CPU and wall times when printing in the output files
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: getunitandopen
+
+    .. code:: text
+
+        integer function getUnitAndOpen(f,mode)
+
+    File: :file:`get_unit_and_open.irp.f`
+
+    :f: file name 
+
+    :mode: 'R' : READ, UNFORMATTED 'W' : WRITE, UNFORMATTED 'r' : READ, FORMATTED 'w' : WRITE, FORMATTED 'a' : APPEND, FORMATTED 'x' : READ/WRITE, FORMATTED 
+
+
+
+
+
+
+
+.. c:function:: write_bool
+
+    .. code:: text
+
+        subroutine write_bool(iunit,value,label)
+
+    File: :file:`output.irp.f`
+
+    Write an logical value in output
+
+
+
+
+
+.. c:function:: write_double
+
+    .. code:: text
+
+        subroutine write_double(iunit,value,label)
+
+    File: :file:`output.irp.f`
+
+    Write a double precision value in output
+
+
+
+
+
+.. c:function:: write_int
+
+    .. code:: text
+
+        subroutine write_int(iunit,value,label)
+
+    File: :file:`output.irp.f`
+
+    Write an integer value in output
+
+
+
+
+
+.. c:function:: write_time
+
+    .. code:: text
+
+        subroutine write_time(iunit)
+
+    File: :file:`output.irp.f`
+
+    Write a time stamp in the output for chronological reconstruction
+
+

docs/source/modules/fci.rst

@@ -0,0 +1,921 @@
+.. _fci:
+
+.. program:: fci
+
+.. default-role:: option
+
+===
+fci
+===
+
+Selected Full Configuration Interaction.
+
+The :command:`FCI` program starts with a single determinant, or with the wave
+function in the |EZFIO| database if :option:`determinants read_wf` is |true|.
+Then, it will iteratively:
+
+* Select the most important determinants from the external space and add them to the
+  internal space
+* If :option:`determinants s2_eig` is |true|, add all the necessary
+  determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
+* Diagonalize |H| in the enlarged internal space
+* Compute (stochastically) the second-order perturbative contribution to the energy 
+* Extrapolate the variational energy by fitting
+  :math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}`
+
+
+The number of selected determinants at each iteration will be such that the
+size of the wave function will double at every iteration. If :option:`determinants
+s2_eig` is |true|, then the number of selected determinants will be 1.5x the
+current number, and then all the additional determinants will be added.
+
+By default, the program will stop when more than one million determinants have
+been selected, or when the |PT2| energy is below :math:`10^{-4}`.
+
+The variational and |PT2| energies of the iterations are stored in the
+|EZFIO| database, in the :ref:`iterations` module.
+
+
+
+Computation of the |PT2| energy
+-------------------------------
+
+At each iteration, the |PT2| energy is computed considering the Epstein-Nesbet
+zeroth-order Hamiltonian:
+
+.. math::
+
+  E_{\text{PT2}} = \sum_{ \alpha }
+    \frac{|\langle \Psi_S | \hat{H} | \alpha \rangle|^2}
+         {E - \langle \alpha | \hat{H} | \alpha \rangle}
+
+where the |kalpha| determinants are generated by applying all the single and
+double excitation operators to all the determinants of the wave function
+:math:`\Psi_G`.
+
+When the hybrid-deterministic/stochastic algorithm is chosen
+(default), :math:`Psi_G = \Psi_S = \Psi`, the full wavefunction expanded in the
+internal space.
+When the deterministic algorithm is chosen (:option:`perturbation do_pt2`
+is set to |false|), :math:`Psi_G` is a truncation of |Psi| using
+:option:`determinants threshold_generators`, and :math:`Psi_S` is a truncation
+of |Psi| using :option:`determinants threshold_selectors`, and re-weighted
+by :math:`1/\langle \Psi_s | \Psi_s \rangle`. 
+
+At every iteration, while computing the |PT2|, the variance of the wave
+function is also computed:
+
+.. math:: 
+
+  \sigma^2 & = \langle \Psi | \hat{H}^2 | \Psi \rangle -
+               \langle  \Psi | \hat{H}   | \Psi \rangle^2 \\
+           & = \sum_{i \in \text{FCI}}
+               \langle \Psi | \hat{H} | i \rangle 
+               \langle i | \hat{H} | \Psi \rangle -
+               \langle  \Psi | \hat{H} | \Psi \rangle^2 \\
+           & = \sum_{ \alpha }
+               \langle |\Psi | \hat{H} | \alpha \rangle|^2.
+
+The expression of the variance is the same as the expression of the |PT2|, with
+a denominator of 1. It measures how far the wave function is from the |FCI|
+solution. Note that the absence of denominator in the Heat-Bath selected |CI|
+method is selection method by minimization of the variance, whereas |CIPSI| is
+a selection method by minimization of the energy.
+
+
+If :option:`perturbation do_pt2` is set to |false|, then the stochastic
+|PT2| is not computed, and an approximate value is obtained from the |CIPSI|
+selection. The calculation is faster, but the extrapolated |FCI| value is 
+less accurate. This way of running the code should be used when the only
+goal is to generate a wave function, as for using |CIPSI| wave functions as
+trial wave functions of |QMC| calculations for example.
+
+
+The :command:`PT2` program reads the wave function of the |EZFIO| database
+and computes the energy and the |PT2| contribution.
+
+
+State-averaging
+---------------
+
+Extrapolated |FCI| energy
+-------------------------
+
+An estimate of the |FCI| energy is computed by extrapolating
+
+.. math::
+
+  E=E_\text{FCI} - \alpha\, E_\text{PT2}
+
+This extrapolation is done for all the requested states, and excitation
+energies are printed as energy differences between the extrapolated
+energies of the excited states and the extrapolated energy of the ground
+state.
+
+The extrapolations are given considering the 2 last points, the 3 last points, ...,
+the 7 last points. The extrapolated value should be chosen such that the extrpolated
+value is stable with the number of points.
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: energy
+
+    Calculated Selected |FCI| energy
+
+
+.. option:: energy_pt2
+
+    Calculated |FCI| energy + |PT2|
+
+
+
+Providers
+---------
+
+
+.. c:var:: initialize_pt2_e0_denominator
+
+    .. code:: text
+
+        logical	:: initialize_pt2_e0_denominator
+
+    File: :file:`energy.irp.f`
+
+    If true, initialize pt2_E0_denominator
+
+
+
+
+.. c:var:: pt2_cw
+
+    .. code:: text
+
+        double precision, allocatable	:: pt2_w	(N_det_generators)
+        double precision, allocatable	:: pt2_cw	(0:N_det_generators)
+        double precision	:: pt2_w_t
+        double precision	:: pt2_u_0
+        integer, allocatable	:: pt2_n_0	(pt2_N_teeth+1)
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+.. c:var:: pt2_e0_denominator
+
+    .. code:: text
+
+        double precision, allocatable	:: pt2_e0_denominator	(N_states)
+
+    File: :file:`energy.irp.f`
+
+    E0 in the denominator of the PT2
+
+
+
+
+.. c:var:: pt2_f
+
+    .. code:: text
+
+        integer, allocatable	:: pt2_f	(N_det_generators)
+        integer	:: pt2_n_tasks_max
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+.. c:var:: pt2_j
+
+    .. code:: text
+
+        integer, allocatable	:: pt2_j	(N_det_generators)
+        integer, allocatable	:: pt2_r	(N_det_generators)
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+.. c:var:: pt2_mindetinfirstteeth
+
+    .. code:: text
+
+        integer	:: pt2_n_teeth
+        integer	:: pt2_mindetinfirstteeth
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+.. c:var:: pt2_n_0
+
+    .. code:: text
+
+        double precision, allocatable	:: pt2_w	(N_det_generators)
+        double precision, allocatable	:: pt2_cw	(0:N_det_generators)
+        double precision	:: pt2_w_t
+        double precision	:: pt2_u_0
+        integer, allocatable	:: pt2_n_0	(pt2_N_teeth+1)
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+.. c:var:: pt2_n_tasks
+
+    .. code:: text
+
+        integer	:: pt2_n_tasks
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    Number of parallel tasks for the Monte Carlo
+
+
+
+
+.. c:var:: pt2_n_tasks_max
+
+    .. code:: text
+
+        integer, allocatable	:: pt2_f	(N_det_generators)
+        integer	:: pt2_n_tasks_max
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+.. c:var:: pt2_n_teeth
+
+    .. code:: text
+
+        integer	:: pt2_n_teeth
+        integer	:: pt2_mindetinfirstteeth
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+.. c:var:: pt2_r
+
+    .. code:: text
+
+        integer, allocatable	:: pt2_j	(N_det_generators)
+        integer, allocatable	:: pt2_r	(N_det_generators)
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+.. c:var:: pt2_stoch_istate
+
+    .. code:: text
+
+        integer	:: pt2_stoch_istate
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    State for stochatsic PT2
+
+
+
+
+.. c:var:: pt2_u
+
+    .. code:: text
+
+        double precision, allocatable	:: pt2_u	(N_det_generators)
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+.. c:var:: pt2_u_0
+
+    .. code:: text
+
+        double precision, allocatable	:: pt2_w	(N_det_generators)
+        double precision, allocatable	:: pt2_cw	(0:N_det_generators)
+        double precision	:: pt2_w_t
+        double precision	:: pt2_u_0
+        integer, allocatable	:: pt2_n_0	(pt2_N_teeth+1)
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+.. c:var:: pt2_w
+
+    .. code:: text
+
+        double precision, allocatable	:: pt2_w	(N_det_generators)
+        double precision, allocatable	:: pt2_cw	(0:N_det_generators)
+        double precision	:: pt2_w_t
+        double precision	:: pt2_u_0
+        integer, allocatable	:: pt2_n_0	(pt2_N_teeth+1)
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+.. c:var:: pt2_w_t
+
+    .. code:: text
+
+        double precision, allocatable	:: pt2_w	(N_det_generators)
+        double precision, allocatable	:: pt2_cw	(0:N_det_generators)
+        double precision	:: pt2_w_t
+        double precision	:: pt2_u_0
+        integer, allocatable	:: pt2_n_0	(pt2_N_teeth+1)
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: add_to_selection_buffer
+
+    .. code:: text
+
+        subroutine add_to_selection_buffer(b, det, val)
+
+    File: :file:`selection_buffer.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: bitstring_to_list_in_selection
+
+    .. code:: text
+
+        subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
+
+    File: :file:`selection.irp.f`
+
+    Gives the inidices(+1) of the bits set to 1 in the bit string
+
+
+
+
+
+.. c:function:: create_selection_buffer
+
+    .. code:: text
+
+        subroutine create_selection_buffer(N, siz_, res)
+
+    File: :file:`selection_buffer.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: delete_selection_buffer
+
+    .. code:: text
+
+        subroutine delete_selection_buffer(b)
+
+    File: :file:`selection_buffer.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: fci
+
+    .. code:: text
+
+        subroutine fci
+
+    File: :file:`fci.irp.f`
+
+    Selected Full Configuration Interaction.
+
+
+
+
+
+.. c:function:: fill_buffer_double
+
+    .. code:: text
+
+        subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf)
+
+    File: :file:`selection.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: get_d0
+
+    .. code:: text
+
+        subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
+
+    File: :file:`selection.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: get_d1
+
+    .. code:: text
+
+        subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
+
+    File: :file:`selection.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: get_d2
+
+    .. code:: text
+
+        subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
+
+    File: :file:`selection.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: get_m0
+
+    .. code:: text
+
+        subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
+
+    File: :file:`selection.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: get_m1
+
+    .. code:: text
+
+        subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
+
+    File: :file:`selection.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: get_m2
+
+    .. code:: text
+
+        subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
+
+    File: :file:`selection.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: get_mask_phase
+
+    .. code:: text
+
+        subroutine get_mask_phase(det1, pm, Nint)
+
+    File: :file:`selection.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: get_phase_bi
+
+    .. code:: text
+
+        double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint)
+
+    File: :file:`selection.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: make_selection_buffer_s2
+
+    .. code:: text
+
+        subroutine make_selection_buffer_s2(b)
+
+    File: :file:`selection_buffer.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: merge_selection_buffers
+
+    .. code:: text
+
+        subroutine merge_selection_buffers(b1, b2)
+
+    File: :file:`selection_buffer.irp.f`
+
+    Merges the selection buffers b1 and b2 into b2
+
+
+
+
+
+.. c:function:: past_d1
+
+    .. code:: text
+
+        subroutine past_d1(bannedOrb, p)
+
+    File: :file:`selection.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: past_d2
+
+    .. code:: text
+
+        subroutine past_d2(banned, p, sp)
+
+    File: :file:`selection.irp.f`
+
+    
+
+
+
+
+
+.. 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
+
+        subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, variance, norm)
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: pt2_find_sample
+
+    .. code:: text
+
+        integer function pt2_find_sample(v, w)
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: pt2_find_sample_lr
+
+    .. code:: text
+
+        integer function pt2_find_sample_lr(v, w, l_in, r_in)
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: pt2_slave_inproc
+
+    .. code:: text
+
+        subroutine pt2_slave_inproc(i)
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: pull_pt2_results
+
+    .. code:: text
+
+        subroutine pull_pt2_results(zmq_socket_pull, index, pt2, variance, norm, task_id, n_tasks)
+
+    File: :file:`run_pt2_slave.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: pull_selection_results
+
+    .. code:: text
+
+        subroutine pull_selection_results(zmq_socket_pull, pt2, variance, norm, val, det, N, task_id, ntask)
+
+    File: :file:`run_selection_slave.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: push_pt2_results
+
+    .. code:: text
+
+        subroutine push_pt2_results(zmq_socket_push, index, pt2, variance, norm, task_id, n_tasks)
+
+    File: :file:`run_pt2_slave.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: push_selection_results
+
+    .. code:: text
+
+        subroutine push_selection_results(zmq_socket_push, pt2, variance, norm, b, task_id, ntask)
+
+    File: :file:`run_selection_slave.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: run_pt2_slave
+
+    .. code:: text
+
+        subroutine run_pt2_slave(thread,iproc,energy)
+
+    File: :file:`run_pt2_slave.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: run_selection_slave
+
+    .. code:: text
+
+        subroutine run_selection_slave(thread,iproc,energy)
+
+    File: :file:`run_selection_slave.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: select_connected
+
+    .. code:: text
+
+        subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset)
+
+    File: :file:`selection.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: select_singles_and_doubles
+
+    .. code:: text
+
+        subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,buf,subset,csubset)
+
+    File: :file:`selection.irp.f`
+
+    WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
+
+
+
+
+
+.. c:function:: selection_collector
+
+    .. code:: text
+
+        subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
+
+    File: :file:`zmq_selection.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: selection_slave_inproc
+
+    .. code:: text
+
+        subroutine selection_slave_inproc(i)
+
+    File: :file:`zmq_selection.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: sort_selection_buffer
+
+    .. code:: text
+
+        subroutine sort_selection_buffer(b)
+
+    File: :file:`selection_buffer.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: splash_pq
+
+    .. code:: text
+
+        subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
+
+    File: :file:`selection.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: spot_isinwf
+
+    .. code:: text
+
+        subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
+
+    File: :file:`selection.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: testteethbuilding
+
+    .. code:: text
+
+        logical function testTeethBuilding(minF, N)
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: zmq_pt2
+
+    .. code:: text
+
+        subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm)
+
+    File: :file:`pt2_stoch_routines.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: zmq_selection
+
+    .. code:: text
+
+        subroutine ZMQ_selection(N_in, pt2, variance, norm)
+
+    File: :file:`zmq_selection.irp.f`
+
+    
+
+

docs/source/modules/generators_cas.rst

@@ -0,0 +1,19 @@
+.. _generators_cas:
+
+.. program:: generators_cas
+
+.. default-role:: option
+
+==============
+generators_cas
+==============
+
+Module defining the generator determinants as those belonging to a |CAS|.
+The |MOs| belonging to the |CAS| are those which were set as active with
+the :ref:`qp_set_mo_class` command.
+
+This module is intended to be included in the :file:`NEED` file to define
+the generators as the |CAS| determinants, which can be useful to define post-CAS approaches (see cassd module for instance). 
+
+
+

docs/source/modules/generators_full.rst

@@ -0,0 +1,145 @@
+.. _generators_full:
+
+.. program:: generators_full
+
+.. default-role:: option
+
+===============
+generators_full
+===============
+
+Module defining the generator determinants as all the determinants of the
+variational space.
+
+This module is intended to be included in the :file:`NEED` file to define
+a full set of generators.
+
+
+
+Providers
+---------
+
+
+.. c:var:: degree_max_generators
+
+    .. code:: text
+
+        integer	:: degree_max_generators
+
+    File: :file:`generators.irp.f`
+
+    Max degree of excitation (respect to HF) of the generators
+
+
+
+
+.. 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_coef_sorted_gen
+
+    .. code:: text
+
+        integer(bit_kind), allocatable	:: psi_det_sorted_gen	(N_int,2,psi_det_size)
+        double precision, allocatable	:: psi_coef_sorted_gen	(psi_det_size,N_states)
+        integer, allocatable	:: psi_det_sorted_gen_order	(psi_det_size)
+
+    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:: psi_det_sorted_gen
+
+    .. code:: text
+
+        integer(bit_kind), allocatable	:: psi_det_sorted_gen	(N_int,2,psi_det_size)
+        double precision, allocatable	:: psi_coef_sorted_gen	(psi_det_size,N_states)
+        integer, allocatable	:: psi_det_sorted_gen_order	(psi_det_size)
+
+    File: :file:`generators.irp.f`
+
+    For Single reference wave functions, the generator is the Hartree-Fock determinant
+
+
+
+
+.. c:var:: psi_det_sorted_gen_order
+
+    .. code:: text
+
+        integer(bit_kind), allocatable	:: psi_det_sorted_gen	(N_int,2,psi_det_size)
+        double precision, allocatable	:: psi_coef_sorted_gen	(psi_det_size,N_states)
+        integer, allocatable	:: psi_det_sorted_gen_order	(psi_det_size)
+
+    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	(size_select_max)
+
+    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 the select_max array
+
+

docs/source/modules/hartree_fock.rst

@@ -0,0 +1,233 @@
+.. _hartree_fock:
+
+.. program:: hartree_fock
+
+.. default-role:: option
+
+============
+hartree_fock
+============
+
+
+The Hartree-Fock module performs *Restricted* Hartree-Fock calculations (the
+spatial part of the |MOs| is common for alpha and beta spinorbitals).
+
+The Hartree-Fock 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:`hartree_fock fock_matrix_hf.irp.f` 
+For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options. 
+The main are: 
+
+# :option:`scf_utils thresh_scf` 
+
+# :option:`scf_utils level_shift` 
+
+At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
+crashes for any unexpected reason, the calculation can be restarted by running again
+the |SCF| with the same |EZFIO| database.
+
+The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
+If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
+
+To start a calculation from scratch, the simplest way is to remove the
+``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
+
+
+
+
+.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
+.. _level-shifting: https://doi.org/10.1002/qua.560070407
+
+
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: energy
+
+    Energy HF
+
+
+
+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_hf.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_hf.irp.f`
+
+    Alpha Fock matrix in AO basis set
+
+
+
+
+.. c:var:: extra_e_contrib_density
+
+    .. code:: text
+
+        double precision	:: extra_e_contrib_density
+
+    File: :file:`hf_energy.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 - trace of the V_xc potential
+
+
+
+
+.. 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_hf.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_hf.irp.f`
+
+    Alpha Fock matrix in AO basis set
+
+
+
+
+.. c:var:: hf_energy
+
+    .. code:: text
+
+        double precision	:: hf_energy
+        double precision	:: hf_two_electron_energy
+        double precision	:: hf_one_electron_energy
+
+    File: :file:`hf_energy.irp.f`
+
+    Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
+
+
+
+
+.. c:var:: hf_one_electron_energy
+
+    .. code:: text
+
+        double precision	:: hf_energy
+        double precision	:: hf_two_electron_energy
+        double precision	:: hf_one_electron_energy
+
+    File: :file:`hf_energy.irp.f`
+
+    Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
+
+
+
+
+.. c:var:: hf_two_electron_energy
+
+    .. code:: text
+
+        double precision	:: hf_energy
+        double precision	:: hf_two_electron_energy
+        double precision	:: hf_one_electron_energy
+
+    File: :file:`hf_energy.irp.f`
+
+    Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: create_guess
+
+    .. code:: text
+
+        subroutine create_guess
+
+    File: :file:`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:`scf.irp.f`
+
+    Run SCF calculation
+
+
+
+
+
+.. c:function:: scf
+
+    .. code:: text
+
+        subroutine scf
+
+    File: :file:`scf.irp.f`
+
+    Produce `Hartree_Fock` |MOs| 
+
+    output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ 
+
+    output: hartree_fock.energy 
+
+    optional: mo_basis.mo_coef
+
+

docs/source/modules/iterations.rst

@@ -0,0 +1,114 @@
+.. _iterations:
+
+.. program:: iterations
+
+.. default-role:: option
+
+==========
+iterations
+==========
+
+Module which saves the computed energies for an extrapolation to
+the |FCI| limit.
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: n_iter
+
+    Number of saved iterations
+
+    Default: 1
+
+.. option:: n_det_iterations
+
+    Number of determinants at each iteration
+
+
+.. option:: energy_iterations
+
+    The variational energy at each iteration
+
+
+.. option:: pt2_iterations
+
+    The |PT2| correction at each iteration
+
+
+
+Providers
+---------
+
+
+.. c:var:: extrapolated_energy
+
+    .. code:: text
+
+        double precision, allocatable	:: extrapolated_energy	(N_iter,N_states)
+
+    File: :file:`iterations.irp.f`
+
+    Extrapolated energy, using E_var = f(PT2) where PT2=0
+
+
+
+
+.. c:var:: n_iter
+
+    .. code:: text
+
+        integer	:: n_iter
+
+    File: :file:`io.irp.f`
+
+    number of iterations
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: print_extrapolated_energy
+
+    .. code:: text
+
+        subroutine print_extrapolated_energy(e_,pt2_)
+
+    File: :file:`print_extrapolation.irp.f`
+
+    Print the extrapolated energy in the output
+
+
+
+
+
+.. c:function:: print_summary
+
+    .. code:: text
+
+        subroutine print_summary(e_,pt2_,error_,variance_,norm_)
+
+    File: :file:`print_summary.irp.f`
+
+    Print the extrapolated energy in the output
+
+
+
+
+
+.. c:function:: save_iterations
+
+    .. code:: text
+
+        subroutine save_iterations(e_, pt2_,n_)
+
+    File: :file:`iterations.irp.f`
+
+    Update the energy in the EZFIO file.
+
+

docs/source/modules/kohn_sham.rst

@@ -0,0 +1,87 @@
+.. _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:: 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.
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. 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_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 +1,259 @@
+.. _kohn_sham_rs:
+
+.. program:: kohn_sham_rs
+
+.. default-role:: option
+
+============
+kohn_sham_rs
+============
+
+
+The Range-separated Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
+spatial part of the |MOs| is common for alpha and beta spinorbitals) where the coulomb interaction is partially treated using exact exchange. 
+The splitting of the interaction between long- and short-range is determined by the range-separation parameter :option:`ao_two_e_erf_ints mu_erf`. The long-range part of the interaction is explicitly treated with exact exchange, and the short-range part of the interaction is treated with appropriate DFT functionals. 
+
+The Range-separated Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure. 
+It performs the following actions:
+
+#. Compute/Read all the one- and two-electron integrals, and store them in memory
+#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
+   will read them as initial guess. Otherwise, it will create a guess.
+#. Perform the |SCF| iterations
+
+The definition of the Fock matrix is in :file:`kohn_sham_rs fock_matrix_rs_ks.irp.f` 
+For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options. 
+The main are: 
+# :option:`scf_utils thresh_scf` 
+# :option:`scf_utils level_shift` 
+
+
+At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
+crashes for any unexpected reason, the calculation can be restarted by running again
+the |SCF| with the same |EZFIO| database.
+
+The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
+If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
+
+To start a calculation from scratch, the simplest way is to remove the
+``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
+
+
+.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
+.. _level-shifting: https://doi.org/10.1002/qua.560070407
+
+
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: energy
+
+    Energy range separated hybrid
+
+
+
+Providers
+---------
+
+
+.. 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:: 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_rs_ks.irp.f`
+
+    Mono electronic an Coulomb 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_rs_ks.irp.f`
+
+    Mono electronic an Coulomb matrix in AO basis set
+
+
+
+
+.. c:var:: fock_matrix_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.
+
+
+
+
+.. c:var:: one_electron_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.
+
+
+
+
+.. 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.
+
+
+
+
+.. c:var:: trace_potential_xc
+
+    .. 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.
+
+
+
+
+.. c:var:: two_electron_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.
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: check_coherence_functional
+
+    .. code:: text
+
+        subroutine check_coherence_functional
+
+    File: :file:`rs_ks_scf.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: rs_ks_scf
+
+    .. code:: text
+
+        subroutine rs_ks_scf
+
+    File: :file:`rs_ks_scf.irp.f`
+
+    Produce `Range_separated_Kohn_Sham` MO orbital output: mo_basis.mo_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/mo_basis.rst

@@ -0,0 +1,370 @@
+.. _mo_basis:
+
+.. program:: mo_basis
+
+.. default-role:: option
+
+========
+mo_basis
+========
+
+Molecular orbitals are expressed as 
+
+.. math::
+
+  \phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r})
+
+
+where :math:`\chi_k` are *normalized* atomic basis functions.
+
+The current set of |MOs| has a label `mo_label`.
+When the orbitals are modified, the label should also be updated to keep
+everything consistent.
+
+When saving the |MOs|, the :file:`mo_basis` directory of the |EZFIO| database
+is copied in the :file:`save` directory, named by the current `mo_label`. All
+this is done with the script named :file:`save_current_mos.sh` in the
+:file:`$QP_ROOT/scripts` directory.
+
+
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: mo_num
+
+    Total number of |MOs|
+
+
+.. option:: mo_coef
+
+    Coefficient of the i-th |AO| on the j-th |MO|
+
+
+.. option:: mo_label
+
+    Label characterizing the MOS (Local, Canonical, Natural, *etc*)
+
+
+.. option:: mo_occ
+
+    |MO| occupation numbers
+
+
+.. option:: mo_class
+
+    [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
+
+
+.. option:: ao_md5
+
+    MD5 checksum characterizing the |AO| basis set.
+
+
+
+Providers
+---------
+
+
+.. c:var:: mo_coef
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_coef	(ao_num,mo_num)
+
+    File: :file:`mos.irp.f`
+
+    Molecular orbital coefficients on |AO| basis set 
+
+    mo_coef(i,j) = coefficient of the i-th |AO| on the jth mo 
+
+    mo_label : Label characterizing the MOS (local, canonical, natural, etc)
+
+
+
+
+.. c:var:: mo_coef_begin_iteration
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_coef_begin_iteration	(ao_num,mo_num)
+
+    File: :file:`track_orb.irp.f`
+
+    Void provider to store the coefficients of the |MO| basis at the beginning of the SCF iteration 
+
+    Usefull to track some orbitals
+
+
+
+
+.. c:var:: mo_coef_in_ao_ortho_basis
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_coef_in_ao_ortho_basis	(ao_num,mo_num)
+
+    File: :file:`mos.irp.f`
+
+    |MO| coefficients in orthogonalized |AO| basis 
+
+     :math:`C^{-1}.C_{mo}`
+
+
+
+
+.. c:var:: mo_coef_transp
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_coef_transp	(mo_num,ao_num)
+
+    File: :file:`mos.irp.f`
+
+    |MO| coefficients on |AO| basis set
+
+
+
+
+.. c:var:: mo_label
+
+    .. code:: text
+
+        character*(64)	:: mo_label
+
+    File: :file:`mos.irp.f`
+
+    |MO| coefficients on |AO| basis set 
+
+    mo_coef(i,j) = coefficient of the i-th |AO| on the j-th |MO| 
+
+    mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
+
+
+
+
+.. c:var:: mo_num
+
+    .. code:: text
+
+        integer	:: mo_num
+
+    File: :file:`mos.irp.f`
+
+    Number of MOs
+
+
+
+
+.. c:var:: mo_occ
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_occ	(mo_num)
+
+    File: :file:`mos.irp.f`
+
+    |MO| occupation numbers
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: ao_ortho_cano_to_ao
+
+    .. code:: text
+
+        subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
+
+    File: :file:`mos.irp.f`
+
+    Transform A from the |AO| basis to the orthogonal |AO| basis 
+
+     :math:`C^{-1}.A_{ao}.C^\dagger^{-1}`
+
+
+
+
+
+.. c:function:: ao_to_mo
+
+    .. code:: text
+
+        subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo)
+
+    File: :file:`mos.irp.f`
+
+    Transform A from the |AO| basis to the |MO| basis 
+
+     :math:`C^\dagger.A_{ao}.C`
+
+
+
+
+
+.. 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:: initialize_mo_coef_begin_iteration
+
+    .. code:: text
+
+        subroutine initialize_mo_coef_begin_iteration
+
+    File: :file:`track_orb.irp.f`
+
+    
+
+    Initialize :c:data:`mo_coef_begin_iteration` to the current :c:data:`mo_coef`
+
+
+
+
+
+.. c:function:: mix_mo_jk
+
+    .. code:: text
+
+        subroutine mix_mo_jk(j,k)
+
+    File: :file:`mos.irp.f`
+
+    Rotates the j-th |MO| with the k-th |MO| to give two new |MOs| that are 
+
+    *  :math:`+ = \frac{1}{\sqrt{2}} (|j\rangle + |k\rangle)` 
+
+    *  :math:`- = \frac{1}{\sqrt{2}} (|j\rangle - |k\rangle)` 
+
+    by convention, the '+' |MO| is in the lowest  index (min(j,k)) by convention, the '-' |MO| is in the highest index (max(j,k))
+
+
+
+
+
+.. c:function:: mo_as_eigvectors_of_mo_matrix
+
+    .. code:: text
+
+        subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign,output)
+
+    File: :file:`utils.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: mo_as_svd_vectors_of_mo_matrix
+
+    .. code:: text
+
+        subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label)
+
+    File: :file:`utils.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: mo_as_svd_vectors_of_mo_matrix_eig
+
+    .. code:: text
+
+        subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label)
+
+    File: :file:`utils.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: reorder_active_orb
+
+    .. code:: text
+
+        subroutine reorder_active_orb
+
+    File: :file:`track_orb.irp.f`
+
+    routines that takes the current :c:data:`mo_coef` and reorder the active orbitals (see :c:data:`list_act` and :c:data:`n_act_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
+
+
+
+
+
+.. c:function:: save_mos
+
+    .. code:: text
+
+        subroutine save_mos
+
+    File: :file:`utils.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: save_mos_truncated
+
+    .. code:: text
+
+        subroutine save_mos_truncated(n)
+
+    File: :file:`utils.irp.f`
+
+    
+
+

docs/source/modules/mo_guess.rst

@@ -0,0 +1,87 @@
+.. _mo_guess:
+
+.. program:: mo_guess
+
+.. default-role:: option
+
+========
+mo_guess
+========
+
+Guess for |MOs|.
+
+
+
+
+Providers
+---------
+
+
+.. c:var:: ao_ortho_canonical_nucl_elec_integrals
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_ortho_canonical_nucl_elec_integrals	(mo_num,mo_num)
+
+    File: :file:`pot_mo_ortho_canonical_ints.irp.f`
+
+    
+
+
+
+
+.. c:var:: ao_ortho_lowdin_coef
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_ortho_lowdin_coef	(ao_num,ao_num)
+
+    File: :file:`mo_ortho_lowdin.irp.f`
+
+    matrix of the coefficients of the mos generated by the orthonormalization by the S^{-1/2} canonical transformation of the aos ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
+
+
+
+
+.. c:var:: ao_ortho_lowdin_nucl_elec_integrals
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_ortho_lowdin_nucl_elec_integrals	(mo_num,mo_num)
+
+    File: :file:`pot_mo_ortho_lowdin_ints.irp.f`
+
+    
+
+
+
+
+.. c:var:: ao_ortho_lowdin_overlap
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_ortho_lowdin_overlap	(ao_num,ao_num)
+
+    File: :file:`mo_ortho_lowdin.irp.f`
+
+    overlap matrix of the ao_ortho_lowdin supposed to be the Identity
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: hcore_guess
+
+    .. code:: text
+
+        subroutine hcore_guess
+
+    File: :file:`h_core_guess_routine.irp.f`
+
+    Produce `H_core` MO orbital
+
+

docs/source/modules/mo_one_e_ints.rst

@@ -0,0 +1,287 @@
+.. _mo_one_e_ints:
+
+.. program:: mo_one_e_ints
+
+.. default-role:: option
+
+==================
+mo_one_e_integrals
+==================
+
+All the one-electron integrals in |MO| basis are defined here.
+
+The most important providers for usual quantum-chemistry calculation are:  
+
+* `mo_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_mo_ints.irp.f`)
+* `mo_nucl_elec_integrals` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_mo_ints.irp.f`)
+* `mo_mono_elec_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`mo_mono_ints.irp.f`)
+
+Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_mo.irp.f`. 
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: mo_integrals_e_n
+
+    Nucleus-electron integrals in |MO| basis set
+
+
+.. option:: io_mo_integrals_e_n
+
+    Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ]
+
+    Default: None
+
+.. option:: mo_integrals_kinetic
+
+    Kinetic energy integrals in |MO| basis set
+
+
+.. option:: io_mo_integrals_kinetic
+
+    Read/Write |MO| one-electron kinetic integrals from/to disk [ Write | Read | None ]
+
+    Default: None
+
+.. option:: mo_integrals_pseudo
+
+    Pseudopotential integrals in |MO| basis set
+
+
+.. option:: io_mo_integrals_pseudo
+
+    Read/Write |MO| pseudopotential integrals from/to disk [ Write | Read | None ]
+
+    Default: None
+
+.. option:: mo_one_e_integrals
+
+    One-electron integrals in |MO| basis set
+
+
+.. option:: io_mo_one_e_integrals
+
+    Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
+
+    Default: None
+
+
+Providers
+---------
+
+
+.. c:var:: mo_dipole_x
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_dipole_x	(mo_num,mo_num)
+        double precision, allocatable	:: mo_dipole_y	(mo_num,mo_num)
+        double precision, allocatable	:: mo_dipole_z	(mo_num,mo_num)
+
+    File: :file:`spread_dipole_mo.irp.f`
+
+    array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j
+
+
+
+
+.. c:var:: mo_dipole_y
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_dipole_x	(mo_num,mo_num)
+        double precision, allocatable	:: mo_dipole_y	(mo_num,mo_num)
+        double precision, allocatable	:: mo_dipole_z	(mo_num,mo_num)
+
+    File: :file:`spread_dipole_mo.irp.f`
+
+    array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j
+
+
+
+
+.. c:var:: mo_dipole_z
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_dipole_x	(mo_num,mo_num)
+        double precision, allocatable	:: mo_dipole_y	(mo_num,mo_num)
+        double precision, allocatable	:: mo_dipole_z	(mo_num,mo_num)
+
+    File: :file:`spread_dipole_mo.irp.f`
+
+    array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j
+
+
+
+
+.. c:var:: mo_kinetic_integrals
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_kinetic_integrals	(mo_num,mo_num)
+
+    File: :file:`kin_mo_ints.irp.f`
+
+    Kinetic energy integrals in the MO basis
+
+
+
+
+.. c:var:: mo_mono_elec_integrals
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_mono_elec_integrals	(mo_num,mo_num)
+
+    File: :file:`mo_one_e_ints.irp.f`
+
+    array of the mono electronic hamiltonian on the MOs basis : sum of the kinetic and nuclear electronic potential (and pseudo potential if needed)
+
+
+
+
+.. c:var:: mo_nucl_elec_integrals
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_nucl_elec_integrals	(mo_num,mo_num)
+
+    File: :file:`pot_mo_ints.irp.f`
+
+    Nucleus-electron interaction on the |MO| basis
+
+
+
+
+.. c:var:: mo_nucl_elec_integrals_per_atom
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_nucl_elec_integrals_per_atom	(mo_num,mo_num,nucl_num)
+
+    File: :file:`pot_mo_ints.irp.f`
+
+    mo_nucl_elec_integrals_per_atom(i,j,k) =  :math:`\langle \phi_i| -\frac{1}{|r-R_k|} | \phi_j \rangle` . where R_k is the coordinate of the k-th nucleus.
+
+
+
+
+.. c:var:: mo_overlap
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_overlap	(mo_num,mo_num)
+
+    File: :file:`mo_overlap.irp.f`
+
+    Provider to check that the MOs are indeed orthonormal.
+
+
+
+
+.. c:var:: mo_pseudo_integrals
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_pseudo_integrals	(mo_num,mo_num)
+
+    File: :file:`pot_mo_pseudo_ints.irp.f`
+
+    Pseudopotential integrals in |MO| basis
+
+
+
+
+.. c:var:: mo_spread_x
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_spread_x	(mo_num,mo_num)
+        double precision, allocatable	:: mo_spread_y	(mo_num,mo_num)
+        double precision, allocatable	:: mo_spread_z	(mo_num,mo_num)
+
+    File: :file:`spread_dipole_mo.irp.f`
+
+    array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j
+
+
+
+
+.. c:var:: mo_spread_y
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_spread_x	(mo_num,mo_num)
+        double precision, allocatable	:: mo_spread_y	(mo_num,mo_num)
+        double precision, allocatable	:: mo_spread_z	(mo_num,mo_num)
+
+    File: :file:`spread_dipole_mo.irp.f`
+
+    array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j
+
+
+
+
+.. c:var:: mo_spread_z
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_spread_x	(mo_num,mo_num)
+        double precision, allocatable	:: mo_spread_y	(mo_num,mo_num)
+        double precision, allocatable	:: mo_spread_z	(mo_num,mo_num)
+
+    File: :file:`spread_dipole_mo.irp.f`
+
+    array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j
+
+
+
+
+.. c:var:: s_mo_coef
+
+    .. code:: text
+
+        double precision, allocatable	:: s_mo_coef	(ao_num,mo_num)
+
+    File: :file:`ao_to_mo.irp.f`
+
+    Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: mo_to_ao
+
+    .. code:: text
+
+        subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao)
+
+    File: :file:`ao_to_mo.irp.f`
+
+    Transform A from the MO basis to the AO basis 
+
+    (S.C).A_mo.(S.C)t
+
+
+
+
+
+.. c:function:: orthonormalize_mos
+
+    .. code:: text
+
+        subroutine orthonormalize_mos
+
+    File: :file:`orthonormalize.irp.f`
+
+    
+
+

docs/source/modules/mo_two_e_erf_ints.rst

@@ -0,0 +1,488 @@
+.. _mo_two_e_erf_ints:
+
+.. program:: mo_two_e_erf_ints
+
+.. default-role:: option
+
+======================
+mo_two_e_erf_ints
+======================
+
+Here, all two-electron integrals (:math:`erf({\mu}_{erf} * r_{12})/r_{12}`) are computed.
+As they have 4 indices and many are zero, they are stored in a map, as defined
+in :file:`Utils/map_module.f90`. 
+
+The range separation parameter :math:`{\mu}_{erf}` is the variable :option:`ao_two_e_erf_ints mu_erf`. 
+
+To fetch an |MO| integral, use
+`get_mo_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:: io_mo_two_e_integrals_erf
+
+    Read/Write MO integrals with the long range interaction from/to disk [    Write | Read | None ]
+
+    Default: None
+
+
+Providers
+---------
+
+
+.. c:var:: core_energy_erf
+
+    .. 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_num,mo_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_num,mo_num,mo_num)
+        double precision, allocatable	:: int_erf_3_index_exc	(mo_num,mo_num,mo_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_num,mo_num,mo_num)
+        double precision, allocatable	:: int_erf_3_index_exc	(mo_num,mo_num,mo_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_num,mo_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_exchange	(mo_num,mo_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_anti	(mo_num,mo_num)
+
+    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_num,mo_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_exchange	(mo_num,mo_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_anti	(mo_num,mo_num)
+
+    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_num,mo_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_exchange_from_ao	(mo_num,mo_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_anti_from_ao	(mo_num,mo_num)
+
+    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_num,mo_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_exchange	(mo_num,mo_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_anti	(mo_num,mo_num)
+
+    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_num,mo_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_exchange_from_ao	(mo_num,mo_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_anti_from_ao	(mo_num,mo_num)
+
+    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_num,mo_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_exchange_from_ao	(mo_num,mo_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_anti_from_ao	(mo_num,mo_num)
+
+    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
+
+
+
+
+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  :math:`\langle ij|kl \rangle`  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  :math:`\langle ij|kl \rangle`  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  :math:`\langle ki|li \rangle` 
+
+    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  :math:`\langle ki|il \rangle` 
+
+     :math:`\int k(1)i(2) \frac{1}{r_{12}} 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  :math:`\langle ik|jl \rangle`  in the |MO| basis, all  :math:`\int i(1)j(1) \frac{\erf(\mu * r_{12})}{r_{12}} 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  :math:`\langle ij|kl \rangle`  in the |MO| basis, all  :math:`\int i(1)j(2) \frac{1}{r_{12}} 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`
+
+    Returns 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 |MO| erf 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  :math:`\langle ij|kl \rangle`  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/mo_two_e_ints.rst

@@ -0,0 +1,590 @@
+.. _mo_two_e_ints:
+
+.. program:: mo_two_e_ints
+
+.. default-role:: option
+
+==================
+mo_two_e_ints
+==================
+
+Here, all two-electron integrals (:math:`1/r_{12}`) are computed.
+As they have 4 indices and many are zero, they are stored in a map, as defined
+in :file:`Utils/map_module.f90`.
+
+To fetch an |AO| integral, use the
+`get_ao_bielec_integral(i,j,k,l,ao_integrals_map)` function, and
+to fetch an |MO| integral, use
+`get_mo_bielec_integral(i,j,k,l,mo_integrals_map)` or
+`mo_bielec_integral(i,j,k,l)`.
+
+The conventions are:
+
+* For |AO| integrals : (ik|jl) = (11|22)
+* For |MO| integrals : <ij|kl> = <12|12>
+
+
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: io_mo_two_e_integrals
+
+    Read/Write |MO| integrals from/to disk [ Write | Read | None ]
+
+    Default: None
+
+.. option:: mo_integrals_threshold
+
+    If | <ij|kl> | < `mo_integrals_threshold` then <ij|kl> is zero
+
+    Default: 1.e-15
+
+.. option:: no_vvvv_integrals
+
+    If `True`, computes all integrals except for the integrals having 4 virtual indices
+
+    Default: False
+
+.. option:: no_ivvv_integrals
+
+    Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual indices and 1 belonging to the core inactive active orbitals
+
+    Default: False
+
+.. option:: no_vvv_integrals
+
+    Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual orbitals
+
+    Default: False
+
+
+Providers
+---------
+
+
+.. c:var:: big_array_coulomb_integrals
+
+    .. code:: text
+
+        double precision, allocatable	:: big_array_coulomb_integrals	(mo_num,mo_num,mo_num)
+        double precision, allocatable	:: big_array_exchange_integrals	(mo_num,mo_num,mo_num)
+
+    File: :file:`integrals_3_index.irp.f`
+
+    big_array_coulomb_integrals(i,j)  = <ij|ij> = (ii|jj) 
+
+    big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij)
+
+
+
+
+.. c:var:: big_array_exchange_integrals
+
+    .. code:: text
+
+        double precision, allocatable	:: big_array_coulomb_integrals	(mo_num,mo_num,mo_num)
+        double precision, allocatable	:: big_array_exchange_integrals	(mo_num,mo_num,mo_num)
+
+    File: :file:`integrals_3_index.irp.f`
+
+    big_array_coulomb_integrals(i,j)  = <ij|ij> = (ii|jj) 
+
+    big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij)
+
+
+
+
+.. c:var:: core_energy
+
+    .. code:: text
+
+        double precision	:: core_energy
+
+    File: :file:`core_quantities.irp.f`
+
+    energy from the core : contains all core-core contributions
+
+
+
+
+.. c:var:: core_fock_operator
+
+    .. code:: text
+
+        double precision, allocatable	:: core_fock_operator	(mo_num,mo_num)
+
+    File: :file:`core_quantities.irp.f`
+
+    this is the contribution to the Fock operator from the core electrons
+
+
+
+
+.. c:var:: insert_into_mo_integrals_map
+
+    .. code:: text
+
+        subroutine insert_into_mo_integrals_map(n_integrals,                 &
+              buffer_i, buffer_values, thr)
+
+    File: :file:`map_integrals.irp.f`
+
+    Create new entry into MO map, or accumulate in an existing entry
+
+
+
+
+.. c:var:: mo_bielec_integral_jj
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_bielec_integral_jj	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_jj_exchange	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_jj_anti	(mo_num,mo_num)
+
+    File: :file:`mo_bi_integrals.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_bielec_integral_jj_anti
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_bielec_integral_jj	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_jj_exchange	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_jj_anti	(mo_num,mo_num)
+
+    File: :file:`mo_bi_integrals.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_bielec_integral_jj_anti_from_ao
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_bielec_integral_jj_from_ao	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_jj_exchange_from_ao	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_jj_anti_from_ao	(mo_num,mo_num)
+
+    File: :file:`mo_bi_integrals.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_bielec_integral_jj_exchange
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_bielec_integral_jj	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_jj_exchange	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_jj_anti	(mo_num,mo_num)
+
+    File: :file:`mo_bi_integrals.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_bielec_integral_jj_exchange_from_ao
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_bielec_integral_jj_from_ao	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_jj_exchange_from_ao	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_jj_anti_from_ao	(mo_num,mo_num)
+
+    File: :file:`mo_bi_integrals.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_bielec_integral_jj_from_ao
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_bielec_integral_jj_from_ao	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_jj_exchange_from_ao	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_jj_anti_from_ao	(mo_num,mo_num)
+
+    File: :file:`mo_bi_integrals.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_bielec_integral_vv_anti_from_ao
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_bielec_integral_vv_from_ao	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_vv_exchange_from_ao	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_vv_anti_from_ao	(mo_num,mo_num)
+
+    File: :file:`mo_bi_integrals.irp.f`
+
+    mo_bielec_integral_vv_from_ao(i,j) = J_ij mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals
+
+
+
+
+.. c:var:: mo_bielec_integral_vv_exchange_from_ao
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_bielec_integral_vv_from_ao	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_vv_exchange_from_ao	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_vv_anti_from_ao	(mo_num,mo_num)
+
+    File: :file:`mo_bi_integrals.irp.f`
+
+    mo_bielec_integral_vv_from_ao(i,j) = J_ij mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals
+
+
+
+
+.. c:var:: mo_bielec_integral_vv_from_ao
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_bielec_integral_vv_from_ao	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_vv_exchange_from_ao	(mo_num,mo_num)
+        double precision, allocatable	:: mo_bielec_integral_vv_anti_from_ao	(mo_num,mo_num)
+
+    File: :file:`mo_bi_integrals.irp.f`
+
+    mo_bielec_integral_vv_from_ao(i,j) = J_ij mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals
+
+
+
+
+.. c:var:: mo_bielec_integrals_in_map
+
+    .. code:: text
+
+        logical	:: mo_bielec_integrals_in_map
+
+    File: :file:`mo_bi_integrals.irp.f`
+
+    If True, the map of MO bielectronic integrals is provided
+
+
+
+
+.. c:var:: mo_integrals_cache
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_integrals_cache	(0_8:128_8*128_8*128_8*128_8)
+
+    File: :file:`map_integrals.irp.f`
+
+    Cache of MO integrals for fast access
+
+
+
+
+.. c:var:: mo_integrals_cache_max
+
+    .. code:: text
+
+        integer*4	:: mo_integrals_cache_min
+        integer*4	:: mo_integrals_cache_max
+        integer*8	:: mo_integrals_cache_min_8
+        integer*8	:: mo_integrals_cache_max_8
+
+    File: :file:`map_integrals.irp.f`
+
+    Min and max values of the MOs for which the integrals are in the cache
+
+
+
+
+.. c:var:: mo_integrals_cache_max_8
+
+    .. code:: text
+
+        integer*4	:: mo_integrals_cache_min
+        integer*4	:: mo_integrals_cache_max
+        integer*8	:: mo_integrals_cache_min_8
+        integer*8	:: mo_integrals_cache_max_8
+
+    File: :file:`map_integrals.irp.f`
+
+    Min and max values of the MOs for which the integrals are in the cache
+
+
+
+
+.. c:var:: mo_integrals_cache_min
+
+    .. code:: text
+
+        integer*4	:: mo_integrals_cache_min
+        integer*4	:: mo_integrals_cache_max
+        integer*8	:: mo_integrals_cache_min_8
+        integer*8	:: mo_integrals_cache_max_8
+
+    File: :file:`map_integrals.irp.f`
+
+    Min and max values of the MOs for which the integrals are in the cache
+
+
+
+
+.. c:var:: mo_integrals_cache_min_8
+
+    .. code:: text
+
+        integer*4	:: mo_integrals_cache_min
+        integer*4	:: mo_integrals_cache_max
+        integer*8	:: mo_integrals_cache_min_8
+        integer*8	:: mo_integrals_cache_max_8
+
+    File: :file:`map_integrals.irp.f`
+
+    Min and max values of the MOs for which the integrals are in the cache
+
+
+
+
+.. c:var:: mo_integrals_map
+
+    .. code:: text
+
+        type(map_type)	:: mo_integrals_map
+
+    File: :file:`map_integrals.irp.f`
+
+    MO integrals
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: add_integrals_to_map
+
+    .. code:: text
+
+        subroutine add_integrals_to_map(mask_ijkl)
+
+    File: :file:`mo_bi_integrals.irp.f`
+
+    Adds integrals to tha MO map according to some bitmask
+
+
+
+
+
+.. c:function:: add_integrals_to_map_no_exit_34
+
+    .. code:: text
+
+        subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
+
+    File: :file:`mo_bi_integrals.irp.f`
+
+    Adds integrals to tha MO map according to some bitmask
+
+
+
+
+
+.. c:function:: add_integrals_to_map_three_indices
+
+    .. code:: text
+
+        subroutine add_integrals_to_map_three_indices(mask_ijk)
+
+    File: :file:`mo_bi_integrals.irp.f`
+
+    Adds integrals to tha MO map according to some bitmask
+
+
+
+
+
+.. c:function:: clear_mo_map
+
+    .. code:: text
+
+        subroutine clear_mo_map
+
+    File: :file:`mo_bi_integrals.irp.f`
+
+    Frees the memory of the MO map
+
+
+
+
+
+.. c:function:: dump_mo_integrals
+
+    .. code:: text
+
+        subroutine dump_mo_integrals(filename)
+
+    File: :file:`map_integrals.irp.f`
+
+    Save to disk the |MO| integrals
+
+
+
+
+
+.. c:function:: get_mo_bielec_integral
+
+    .. code:: text
+
+        double precision function get_mo_bielec_integral(i,j,k,l,map)
+
+    File: :file:`map_integrals.irp.f`
+
+    Returns one integral <ij|kl> in the MO basis
+
+
+
+
+
+.. c:function:: get_mo_bielec_integrals
+
+    .. code:: text
+
+        subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map)
+
+    File: :file:`map_integrals.irp.f`
+
+    Returns multiple integrals <ij|kl> in the MO basis, all i for j,k,l fixed.
+
+
+
+
+
+.. c:function:: get_mo_bielec_integrals_coulomb_ii
+
+    .. code:: text
+
+        subroutine get_mo_bielec_integrals_coulomb_ii(k,l,sze,out_val,map)
+
+    File: :file:`map_integrals.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_exch_ii
+
+    .. code:: text
+
+        subroutine get_mo_bielec_integrals_exch_ii(k,l,sze,out_val,map)
+
+    File: :file:`map_integrals.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_i1j1
+
+    .. code:: text
+
+        subroutine get_mo_bielec_integrals_i1j1(k,l,sze,out_array,map)
+
+    File: :file:`map_integrals.irp.f`
+
+    Returns multiple integrals <ik|jl> in the MO basis, all i(1)j(1) 1/r12 k(2)l(2) i, j for k,l fixed.
+
+
+
+
+
+.. c:function:: get_mo_bielec_integrals_ij
+
+    .. code:: text
+
+        subroutine get_mo_bielec_integrals_ij(k,l,sze,out_array,map)
+
+    File: :file:`map_integrals.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_map_size
+
+    .. code:: text
+
+        integer*8 function get_mo_map_size()
+
+    File: :file:`map_integrals.irp.f`
+
+    Return the number of elements in the MO map
+
+
+
+
+
+.. c:function:: load_mo_integrals
+
+    .. code:: text
+
+        integer function load_mo_integrals(filename)
+
+    File: :file:`map_integrals.irp.f`
+
+    Read from disk the |MO| integrals
+
+
+
+
+
+.. c:function:: mo_bielec_integral
+
+    .. code:: text
+
+        double precision function mo_bielec_integral(i,j,k,l)
+
+    File: :file:`map_integrals.irp.f`
+
+    Returns one integral <ij|kl> in the MO basis
+
+
+
+
+
+.. c:function:: mo_bielec_integrals_index
+
+    .. code:: text
+
+        subroutine mo_bielec_integrals_index(i,j,k,l,i1)
+
+    File: :file:`mo_bi_integrals.irp.f`
+
+    Computes an unique index for i,j,k,l integrals
+
+

docs/source/modules/mpi.rst

@@ -0,0 +1,130 @@
+.. _mpi:
+
+.. program:: mpi
+
+.. default-role:: option
+
+===
+mpi
+===
+
+Contains all the functions and providers for parallelization with |MPI|.
+
+
+
+Providers
+---------
+
+
+.. c:var:: mpi_initialized
+
+    .. code:: text
+
+        logical	:: mpi_initialized
+
+    File: :file:`mpi.irp.f`
+
+    Always true. Initialized MPI
+
+
+
+
+.. c:var:: mpi_master
+
+    .. code:: text
+
+        logical	:: mpi_master
+
+    File: :file:`mpi.irp.f`
+
+    If true, rank is zero
+
+
+
+
+.. c:var:: mpi_rank
+
+    .. code:: text
+
+        integer	:: mpi_rank
+        integer	:: mpi_size
+
+    File: :file:`mpi.irp.f`
+
+    Rank of MPI process and number of MPI processes
+
+
+
+
+.. c:var:: mpi_size
+
+    .. code:: text
+
+        integer	:: mpi_rank
+        integer	:: mpi_size
+
+    File: :file:`mpi.irp.f`
+
+    Rank of MPI process and number of MPI processes
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: broadcast_chunks_double
+
+    .. code:: text
+
+        subroutine broadcast_chunks_double(A, LDA)
+
+    File: :file:`mpi.irp.f_template_97`
+
+    Broadcast with chunks of ~2GB
+
+
+
+
+
+.. c:function:: broadcast_chunks_integer
+
+    .. code:: text
+
+        subroutine broadcast_chunks_integer(A, LDA)
+
+    File: :file:`mpi.irp.f_template_97`
+
+    Broadcast with chunks of ~2GB
+
+
+
+
+
+.. c:function:: broadcast_chunks_integer8
+
+    .. code:: text
+
+        subroutine broadcast_chunks_integer8(A, LDA)
+
+    File: :file:`mpi.irp.f_template_97`
+
+    Broadcast with chunks of ~2GB
+
+
+
+
+
+.. c:function:: mpi_print
+
+    .. code:: text
+
+        subroutine mpi_print(string)
+
+    File: :file:`mpi.irp.f`
+
+    Print string to stdout if the MPI rank is zero.
+
+

docs/source/modules/nuclei.rst

@@ -0,0 +1,351 @@
+.. _nuclei:
+
+.. program:: nuclei
+
+.. default-role:: option
+
+======
+nuclei
+======
+
+This module contains data relative to the nuclei (coordinates, charge,
+nuclear repulsion energy, etc).
+The coordinates are expressed in atomic units.
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: nucl_num
+
+    Number of nuclei
+
+
+.. option:: nucl_label
+
+    Nuclear labels
+
+
+.. option:: nucl_charge
+
+    Nuclear charges
+
+
+.. option:: nucl_coord
+
+    Nuclear coordinates in the format (:, {x,y,z})
+
+
+.. option:: disk_access_nuclear_repulsion
+
+    Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
+
+    Default: None
+
+.. option:: nuclear_repulsion
+
+    Nuclear repulsion (Computed automaticaly or Read in the |EZFIO|)
+
+
+
+Providers
+---------
+
+
+.. c:var:: center_of_mass
+
+    .. code:: text
+
+        double precision, allocatable	:: center_of_mass	(3)
+
+    File: :file:`nuclei.irp.f`
+
+    Center of mass of the molecule
+
+
+
+
+.. c:var:: element_mass
+
+    .. code:: text
+
+        character*(4), allocatable	:: element_name	(0:127)
+        double precision, allocatable	:: element_mass	(0:127)
+
+    File: :file:`nuclei.irp.f`
+
+    Array of the name of element, sorted by nuclear charge (integer)
+
+
+
+
+.. c:var:: element_name
+
+    .. code:: text
+
+        character*(4), allocatable	:: element_name	(0:127)
+        double precision, allocatable	:: element_mass	(0:127)
+
+    File: :file:`nuclei.irp.f`
+
+    Array of the name of element, sorted by nuclear charge (integer)
+
+
+
+
+.. c:var:: inertia_tensor
+
+    .. code:: text
+
+        double precision, allocatable	:: inertia_tensor	(3,3)
+
+    File: :file:`inertia.irp.f`
+
+    Inertia tensor
+
+
+
+
+.. c:var:: inertia_tensor_eigenvalues
+
+    .. code:: text
+
+        double precision, allocatable	:: inertia_tensor_eigenvectors	(3,3)
+        double precision, allocatable	:: inertia_tensor_eigenvalues	(3)
+
+    File: :file:`inertia.irp.f`
+
+    Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation.
+
+
+
+
+.. c:var:: inertia_tensor_eigenvectors
+
+    .. code:: text
+
+        double precision, allocatable	:: inertia_tensor_eigenvectors	(3,3)
+        double precision, allocatable	:: inertia_tensor_eigenvalues	(3)
+
+    File: :file:`inertia.irp.f`
+
+    Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation.
+
+
+
+
+.. c:var:: nucl_coord
+
+    .. code:: text
+
+        double precision, allocatable	:: nucl_coord	(nucl_num,3)
+
+    File: :file:`nuclei.irp.f`
+
+    Nuclear coordinates in the format (:, {x,y,z})
+
+
+
+
+.. c:var:: nucl_coord_transp
+
+    .. code:: text
+
+        double precision, allocatable	:: nucl_coord_transp	(3,nucl_num)
+
+    File: :file:`nuclei.irp.f`
+
+    Transposed array of nucl_coord
+
+
+
+
+.. c:var:: nucl_dist
+
+    .. code:: text
+
+        double precision, allocatable	:: nucl_dist_2	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist_vec_x	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist_vec_y	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist_vec_z	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist	(nucl_num,nucl_num)
+
+    File: :file:`nuclei.irp.f`
+
+    nucl_dist     : Nucleus-nucleus distances nucl_dist_2   : Nucleus-nucleus distances squared nucl_dist_vec : Nucleus-nucleus distances vectors
+
+
+
+
+.. c:var:: nucl_dist_2
+
+    .. code:: text
+
+        double precision, allocatable	:: nucl_dist_2	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist_vec_x	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist_vec_y	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist_vec_z	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist	(nucl_num,nucl_num)
+
+    File: :file:`nuclei.irp.f`
+
+    nucl_dist     : Nucleus-nucleus distances nucl_dist_2   : Nucleus-nucleus distances squared nucl_dist_vec : Nucleus-nucleus distances vectors
+
+
+
+
+.. 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
+
+        double precision, allocatable	:: nucl_dist_2	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist_vec_x	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist_vec_y	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist_vec_z	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist	(nucl_num,nucl_num)
+
+    File: :file:`nuclei.irp.f`
+
+    nucl_dist     : Nucleus-nucleus distances nucl_dist_2   : Nucleus-nucleus distances squared nucl_dist_vec : Nucleus-nucleus distances vectors
+
+
+
+
+.. c:var:: nucl_dist_vec_y
+
+    .. code:: text
+
+        double precision, allocatable	:: nucl_dist_2	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist_vec_x	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist_vec_y	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist_vec_z	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist	(nucl_num,nucl_num)
+
+    File: :file:`nuclei.irp.f`
+
+    nucl_dist     : Nucleus-nucleus distances nucl_dist_2   : Nucleus-nucleus distances squared nucl_dist_vec : Nucleus-nucleus distances vectors
+
+
+
+
+.. c:var:: nucl_dist_vec_z
+
+    .. code:: text
+
+        double precision, allocatable	:: nucl_dist_2	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist_vec_x	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist_vec_y	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist_vec_z	(nucl_num,nucl_num)
+        double precision, allocatable	:: nucl_dist	(nucl_num,nucl_num)
+
+    File: :file:`nuclei.irp.f`
+
+    nucl_dist     : Nucleus-nucleus distances nucl_dist_2   : Nucleus-nucleus distances squared nucl_dist_vec : Nucleus-nucleus distances vectors
+
+
+
+
+.. c:var:: nuclear_repulsion
+
+    .. code:: text
+
+        double precision	:: nuclear_repulsion
+
+    File: :file:`nuclei.irp.f`
+
+    Nuclear repulsion energy
+
+
+
+
+.. c:var:: slater_bragg_radii
+
+    .. code:: text
+
+        double precision, allocatable	:: slater_bragg_radii	(100)
+
+    File: :file:`atomic_radii.irp.f`
+
+    atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater execpt for the Hydrogen atom where we took the value of Becke (1988, JCP)
+
+
+
+
+.. c:var:: slater_bragg_radii_per_atom
+
+    .. code:: text
+
+        double precision, allocatable	:: slater_bragg_radii_per_atom	(nucl_num)
+
+    File: :file:`atomic_radii.irp.f`
+
+    
+
+
+
+
+.. c:var:: slater_bragg_radii_per_atom_ua
+
+    .. code:: text
+
+        double precision, allocatable	:: slater_bragg_radii_per_atom_ua	(nucl_num)
+
+    File: :file:`atomic_radii.irp.f`
+
+    
+
+
+
+
+.. c:var:: slater_bragg_radii_ua
+
+    .. code:: text
+
+        double precision, allocatable	:: slater_bragg_radii_ua	(100)
+
+    File: :file:`atomic_radii.irp.f`
+
+    
+
+
+
+
+.. c:var:: slater_bragg_type_inter_distance
+
+    .. code:: text
+
+        double precision, allocatable	:: slater_bragg_type_inter_distance	(nucl_num,nucl_num)
+
+    File: :file:`atomic_radii.irp.f`
+
+    
+
+
+
+
+.. c:var:: slater_bragg_type_inter_distance_ua
+
+    .. code:: text
+
+        double precision, allocatable	:: slater_bragg_type_inter_distance_ua	(nucl_num,nucl_num)
+
+    File: :file:`atomic_radii.irp.f`
+
+    
+
+

docs/source/modules/perturbation.rst

@@ -0,0 +1,560 @@
+.. _perturbation:
+
+.. program:: perturbation
+
+.. default-role:: option
+
+============
+perturbation
+============
+
+
+All subroutines in ``*.irp.f`` starting with `pt2_` in the current directory are
+perturbation computed using the routine `i_H_psi`. Other cases are not allowed.
+The arguments of the `pt2_` are always:
+
+.. code-block:: fortran
+
+  subroutine pt2_...(                                          &
+      psi_ref,                                                 &
+      psi_ref_coefs,                                           &
+      E_refs,                                                  &
+      det_pert,                                                &
+      c_pert,                                                  &
+      e_2_pert,                                                &
+      H_pert_diag,                                             &
+      Nint,                                                    &
+      Ndet,                                                    &
+      N_st )
+
+
+  integer          , intent(in)  :: Nint,Ndet,N_st
+  integer(bit_kind), intent(in)  :: psi_ref(Nint,2,Ndet)
+  double precision , intent(in)  :: psi_ref_coefs(Ndet,N_st)
+  double precision , intent(in)  :: E_refs(N_st)
+  integer(bit_kind), intent(in)  :: det_pert(Nint,2)
+  double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag
+
+
+`psi_ref`
+  bitstring of the determinants present in the various `N_st` states
+ 
+`psi_ref_coefs`
+  coefficients of the determinants on the various `N_st` states
+ 
+`E_refs`
+  Energy of the various `N_st` states
+ 
+`det_pert`
+  Perturber determinant
+
+`c_pert`
+  Perturbative coefficients for the various states
+ 
+`e_2_pert`
+  Perturbative energetic contribution for the various states
+
+`H_pert_diag`
+  Diagonal |H| matrix element of the perturber
+
+`Nint`
+  Should be equal to `N_int`
+
+`Ndet`
+  Number of determinants `i` in |Psi| on which we apply <det_pert | |H| | `i`>
+
+`N_st`
+  Number of states
+
+
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: do_pt2
+
+    If `True`, compute the |PT2| contribution
+
+    Default: True
+
+.. option:: pt2_max
+
+    The selection process stops when the largest |PT2| (for all the state) is lower
+
+    than `pt2_max` in absolute value
+
+    Default: 0.0001
+
+.. option:: pt2_relative_error
+
+    Stop stochastic |PT2| when the relative error is smaller than `PT2_relative_error`
+
+    Default: 0.005
+
+.. option:: correlation_energy_ratio_max
+
+    The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules).
+
+    Defined as :math:`{E_{CI}-E_{HF}}/{E_{CI}+E_{PT2} - E_{HF}}`.
+
+    Default: 1.00
+
+.. option:: h0_type
+
+    Type of zeroth-order Hamiltonian [ EN | Barycentric | Variance | SOP ]
+
+    Default: EN
+
+
+Providers
+---------
+
+
+.. c:var:: fill_h_apply_buffer_selection
+
+    .. code:: text
+
+        subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, &
+           N_st,Nint,iproc,select_max_out)
+
+    File: :file:`selection.irp.f`
+
+    Fill the H_apply buffer with determiants for the selection
+
+
+
+
+.. c:var:: max_exc_pert
+
+    .. code:: text
+
+        integer	:: max_exc_pert
+
+    File: :file:`exc_max.irp.f`
+
+    
+
+
+
+
+.. c:var:: selection_criterion
+
+    .. code:: text
+
+        double precision	:: selection_criterion
+        double precision	:: selection_criterion_min
+        double precision	:: selection_criterion_factor
+
+    File: :file:`selection.irp.f`
+
+    Threshold to select determinants. Set by selection routines.
+
+
+
+
+.. c:var:: selection_criterion_factor
+
+    .. code:: text
+
+        double precision	:: selection_criterion
+        double precision	:: selection_criterion_min
+        double precision	:: selection_criterion_factor
+
+    File: :file:`selection.irp.f`
+
+    Threshold to select determinants. Set by selection routines.
+
+
+
+
+.. c:var:: selection_criterion_min
+
+    .. code:: text
+
+        double precision	:: selection_criterion
+        double precision	:: selection_criterion_min
+        double precision	:: selection_criterion_factor
+
+    File: :file:`selection.irp.f`
+
+    Threshold to select determinants. Set by selection routines.
+
+
+
+
+.. c:var:: var_pt2_ratio
+
+    .. code:: text
+
+        double precision	:: var_pt2_ratio
+
+    File: :file:`var_pt2_ratio_provider.irp.f`
+
+    The selection process stops when the energy ratio variational/(variational+PT2) is equal to var_pt2_ratio
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: perturb_buffer_by_mono_dummy
+
+    .. code:: text
+
+        subroutine perturb_buffer_by_mono_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
+
+    File: :file:`perturbation.irp.f_shell_13`
+
+    Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply routine.
+
+
+
+
+
+.. c:function:: perturb_buffer_by_mono_epstein_nesbet
+
+    .. code:: text
+
+        subroutine perturb_buffer_by_mono_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
+
+    File: :file:`perturbation.irp.f_shell_13`
+
+    Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine.
+
+
+
+
+
+.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2
+
+    .. code:: text
+
+        subroutine perturb_buffer_by_mono_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
+
+    File: :file:`perturbation.irp.f_shell_13`
+
+    Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine.
+
+
+
+
+
+.. c:function:: perturb_buffer_by_mono_h_core
+
+    .. code:: text
+
+        subroutine perturb_buffer_by_mono_h_core(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
+
+    File: :file:`perturbation.irp.f_shell_13`
+
+    Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine.
+
+
+
+
+
+.. c:function:: perturb_buffer_by_mono_moller_plesset
+
+    .. code:: text
+
+        subroutine perturb_buffer_by_mono_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
+
+    File: :file:`perturbation.irp.f_shell_13`
+
+    Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine.
+
+
+
+
+
+.. c:function:: perturb_buffer_by_mono_moller_plesset_general
+
+    .. code:: text
+
+        subroutine perturb_buffer_by_mono_moller_plesset_general(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
+
+    File: :file:`perturbation.irp.f_shell_13`
+
+    Applly pertubration ``moller_plesset_general`` to the buffer of determinants generated in the H_apply routine.
+
+
+
+
+
+.. c:function:: perturb_buffer_by_mono_qdpt
+
+    .. code:: text
+
+        subroutine perturb_buffer_by_mono_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
+
+    File: :file:`perturbation.irp.f_shell_13`
+
+    Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply routine.
+
+
+
+
+
+.. c:function:: perturb_buffer_dummy
+
+    .. code:: text
+
+        subroutine perturb_buffer_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
+
+    File: :file:`perturbation.irp.f_shell_13`
+
+    Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply routine.
+
+
+
+
+
+.. c:function:: perturb_buffer_epstein_nesbet
+
+    .. code:: text
+
+        subroutine perturb_buffer_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
+
+    File: :file:`perturbation.irp.f_shell_13`
+
+    Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine.
+
+
+
+
+
+.. c:function:: perturb_buffer_epstein_nesbet_2x2
+
+    .. code:: text
+
+        subroutine perturb_buffer_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
+
+    File: :file:`perturbation.irp.f_shell_13`
+
+    Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine.
+
+
+
+
+
+.. c:function:: perturb_buffer_h_core
+
+    .. code:: text
+
+        subroutine perturb_buffer_h_core(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
+
+    File: :file:`perturbation.irp.f_shell_13`
+
+    Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine.
+
+
+
+
+
+.. c:function:: perturb_buffer_moller_plesset
+
+    .. code:: text
+
+        subroutine perturb_buffer_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
+
+    File: :file:`perturbation.irp.f_shell_13`
+
+    Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine.
+
+
+
+
+
+.. c:function:: perturb_buffer_moller_plesset_general
+
+    .. code:: text
+
+        subroutine perturb_buffer_moller_plesset_general(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
+
+    File: :file:`perturbation.irp.f_shell_13`
+
+    Applly pertubration ``moller_plesset_general`` to the buffer of determinants generated in the H_apply routine.
+
+
+
+
+
+.. c:function:: perturb_buffer_qdpt
+
+    .. code:: text
+
+        subroutine perturb_buffer_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
+
+    File: :file:`perturbation.irp.f_shell_13`
+
+    Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply routine.
+
+
+
+
+
+.. c:function:: pt2_dummy
+
+    .. code:: text
+
+        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_309`
+
+    Dummy perturbation to add all connected determinants.
+
+
+
+
+
+.. c:function:: pt2_epstein_nesbet
+
+    .. code:: text
+
+        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_309`
+
+    Compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution for the various N_st states. 
+
+    `c_pert(i)` =  :math:`\frac{\langle i|H|\alpha \rangle}{ E_n - \langle \alpha|H|\alpha \rangle }` . 
+
+    `e_2_pert(i)` =  :math:`\frac{\langle i|H|\alpha \rangle^2}{ E_n - \langle \alpha|H|\alpha \rangle }` . 
+
+
+
+
+
+
+
+.. c:function:: pt2_epstein_nesbet_2x2
+
+    .. code:: text
+
+        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_309`
+
+    Computes the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution for the various N_st states. 
+
+    `e_2_pert(i)` =  :math:`\frac{1}{2} ( \langle \alpha|H|\alpha \rangle -  E_n) - \sqrt{ (\langle \alpha|H|\alpha \rangle -  E_n)^2 + 4 \langle i|H|\alpha \rangle^2 }` . 
+
+    `c_pert(i)` = `e_2_pert(i)`  :math:`\times \frac{1}{ \langle i|H|\alpha \rangle}` . 
+
+
+
+
+
+
+
+.. c:function:: pt2_h_core
+
+    .. code:: text
+
+        subroutine pt2_h_core(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
+
+    File: :file:`pert_single.irp.f`
+
+    compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution 
+
+    for the various N_st states. 
+
+    c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> ) 
+
+    e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> ) 
+
+
+
+
+
+
+
+.. c:function:: pt2_moller_plesset
+
+    .. code:: text
+
+        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_309`
+
+    Computes the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution for the various N_st states. 
+
+    `c_pert(i)` =  :math:`\frac{\langle i|H|\alpha \rangle}{\text{difference of orbital energies}}` . 
+
+    `e_2_pert(i)` =  :math:`\frac{\langle i|H|\alpha \rangle^2}{\text{difference of orbital energies}}` . 
+
+
+
+
+
+
+
+.. c:function:: pt2_moller_plesset_general
+
+    .. code:: text
+
+        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_309`
+
+    Computes the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution for the various N_st states. 
+
+    `c_pert(i)` =  :math:`\frac{\langle i|H|\alpha \rangle}{\text{difference of orbital energies}}` . 
+
+    `e_2_pert(i)` =  :math:`\frac{\langle i|H|\alpha \rangle^2}{\text{difference of orbital energies}}` . 
+
+
+
+
+
+
+
+.. c:function:: pt2_qdpt
+
+    .. code:: text
+
+        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_309`
+
+    Computes the QDPT first order coefficient and second order energetic contribution for the various N_st states. 
+
+    `c_pert(i)` =  :math:`\frac{\langle i|H|\alpha \rangle}{\langle i|H|i \rangle - \langle \alpha|H|\alpha \rangle}` . 
+
+
+
+
+
+
+
+.. c:function:: remove_small_contributions
+
+    .. code:: text
+
+        subroutine remove_small_contributions
+
+    File: :file:`selection.irp.f`
+
+    Remove determinants with small contributions. N_states is assumed to be provided.
+
+
+
+
+
+.. c:function:: repeat_all_e_corr
+
+    .. code:: text
+
+        double precision function repeat_all_e_corr(key_in)
+
+    File: :file:`pert_sc2.irp.f`
+
+    
+
+

docs/source/modules/pseudo.rst

@@ -0,0 +1,94 @@
+.. _pseudo:
+
+.. program:: pseudo
+
+.. default-role:: option
+
+======
+pseudo
+======
+
+This module defines the |EZFIO| parameters of the effective core potentials.
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: nucl_charge_remove
+
+    Nuclear charges removed per atom
+
+
+.. option:: pseudo_klocmax
+
+    Maximum value of k for the local component
+
+
+.. option:: pseudo_n_k
+
+    Number of gaussians in the local component
+
+
+.. option:: pseudo_v_k
+
+    Coefficients in the local component
+
+
+.. option:: pseudo_dz_k
+
+    Exponents in the local component
+
+
+.. option:: pseudo_lmax
+
+    Maximum angular momentum
+
+
+.. option:: pseudo_kmax
+
+    Maximum number of functions in the non-local component
+
+
+.. option:: pseudo_n_kl
+
+    Number of functions in the non-local component
+
+
+.. option:: pseudo_v_kl
+
+    Coefficients in the non-local component
+
+
+.. option:: pseudo_dz_kl
+
+    Exponents in the non-local component
+
+
+.. option:: do_pseudo
+
+    If `True`, pseudo-potentials are used.
+
+    Default: False
+
+.. option:: pseudo_grid_size
+
+    Nb of points of the grid for the QMC interfaces
+
+    Default: 1000
+
+.. option:: pseudo_grid_rmax
+
+    R_max of the QMC grid
+
+    Default: 10.0
+
+.. option:: ao_pseudo_grid
+
+    Grid for the QMC interface
+
+
+.. option:: mo_pseudo_grid
+
+    Grid for the QMC interface
+

docs/source/modules/psiref_cas.rst

@@ -0,0 +1,14 @@
+.. _psiref_cas:
+
+.. program:: psiref_cas
+
+.. default-role:: option
+
+==========
+psiref_cas
+==========
+
+Reference wave function is defined as a |CAS| wave function. 
+This module is required for |CAS-SD|, |MRPT| or |MRCC|.
+
+

docs/source/modules/psiref_utils.rst

@@ -0,0 +1,16 @@
+.. _psiref_utils:
+
+.. program:: psiref_utils
+
+.. default-role:: option
+
+============
+psiref_utils
+============
+
+
+Utilities related to the use of a reference wave function. This module
+needs to be loaded with any `psi_ref_*` module.
+
+
+

docs/source/modules/scf_utils.rst

@@ -0,0 +1,390 @@
+.. _scf_utils:
+
+.. program:: scf_utils
+
+.. default-role:: option
+
+=========
+scf_utils
+=========
+
+
+
+The scf_utils module is an abstract module which contains the basics to perform *Restricted* SCF calculations (the
+spatial part of the |MOs| is common for alpha and beta spinorbitals) based on a single-determinant wave function.
+
+This module does not produce any executable *and must not do*, but instead it contains everything one needs to perform an orbital optimization based on an Fock matrix. 
+The ``scf_utils`` module is meant to be included in the :file:`NEED` of the various single determinant SCF procedures, such as ``hartree_fock`` or ``kohn_sham``, where a specific definition of the Fock matrix is given (see :file:`hartree_fock fock_matrix_hf.irp.f` for an example). 
+
+All SCF programs perform the following actions:
+
+
+#. Compute/Read all the one- and two-electron integrals, and store them in memory
+
+#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
+   will read them as initial guess. Otherwise, it will create a guess.
+#. Perform the |SCF| iterations based on the definition of the Fock matrix 
+
+
+The main keywords/options are: 
+
+* :option:`scf_utils thresh_scf` 
+* :option:`scf_utils level_shift` 
+
+At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
+crashes for any unexpected reason, the calculation can be restarted by running again
+the |SCF| with the same |EZFIO| database.
+
+The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
+If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
+
+To start a calculation from scratch, the simplest way is to remove the
+``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
+
+.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
+.. _level-shifting: https://doi.org/10.1002/qua.560070407
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: max_dim_diis
+
+    Maximum size of the DIIS extrapolation procedure
+
+    Default: 15
+
+.. option:: threshold_diis
+
+    Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
+
+    Default: 0.
+
+.. option:: thresh_scf
+
+    Threshold on the convergence of the Hartree Fock energy.
+
+    Default: 1.e-10
+
+.. option:: n_it_scf_max
+
+    Maximum number of SCF iterations
+
+    Default: 500
+
+.. option:: level_shift
+
+    Energy shift on the virtual MOs to improve SCF convergence
+
+    Default: 0.
+
+.. option:: scf_algorithm
+
+    Type of SCF algorithm used. Possible choices are [ Simple | DIIS]
+
+    Default: DIIS
+
+.. option:: mo_guess_type
+
+    Initial MO guess. Can be [ Huckel | HCore ]
+
+    Default: Huckel
+
+.. option:: energy
+
+    Calculated HF energy
+
+
+.. option:: 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_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_num,mo_num)
+        double precision, allocatable	:: fock_matrix_diag_mo	(mo_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_num,mo_num)
+        double precision, allocatable	:: fock_matrix_diag_mo	(mo_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_num,mo_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_num,mo_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_num,mo_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/selectors_cassd.rst

@@ -0,0 +1,13 @@
+.. _selectors_cassd:
+
+.. program:: selectors_cassd
+
+.. default-role:: option
+
+===============
+selectors_cassd
+===============
+
+Selectors for |CAS-SD| calculations. The selectors are defined as first the
+generators from :ref:`Generators_CAS`, and then the rest of the wave function.
+

docs/source/modules/selectors_full.rst

@@ -0,0 +1,72 @@
+.. _selectors_full:
+
+.. program:: selectors_full
+
+.. default-role:: option
+
+==============
+selectors_full
+==============
+
+All the determinants are possible selectors. Only the largest contributions are kept, where
+a threshold is applied to the squared norm of the wave function, with the :option:`determinants
+threshold_selectors` flag.
+
+
+
+Providers
+---------
+
+
+.. c:var:: n_det_selectors
+
+    .. code:: text
+
+        integer	:: n_det_selectors
+
+    File: :file:`selectors.irp.f`
+
+    For Single reference wave functions, the number of selectors is 1 : the Hartree-Fock determinant
+
+
+
+
+.. c:var:: psi_selectors
+
+    .. code:: text
+
+        integer(bit_kind), allocatable	:: psi_selectors	(N_int,2,psi_selectors_size)
+        double precision, allocatable	:: psi_selectors_coef	(psi_selectors_size,N_states)
+
+    File: :file:`selectors.irp.f`
+
+    Determinants on which we apply <i|H|psi> for perturbation.
+
+
+
+
+.. c:var:: psi_selectors_coef
+
+    .. code:: text
+
+        integer(bit_kind), allocatable	:: psi_selectors	(N_int,2,psi_selectors_size)
+        double precision, allocatable	:: psi_selectors_coef	(psi_selectors_size,N_states)
+
+    File: :file:`selectors.irp.f`
+
+    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)
+
+

docs/source/modules/selectors_utils.rst

@@ -0,0 +1,381 @@
+.. _selectors_utils:
+
+.. program:: selectors_utils
+
+.. default-role:: option
+
+===============
+selectors_utils
+===============
+
+Helper functions for selectors.
+
+
+
+
+Providers
+---------
+
+
+.. c:var:: coef_hf_selector
+
+    .. code:: text
+
+        double precision	:: coef_hf_selector
+        double precision	:: inv_selectors_coef_hf
+        double precision	:: inv_selectors_coef_hf_squared
+        double precision, allocatable	:: e_corr_per_selectors	(N_det_selectors)
+        double precision, allocatable	:: i_h_hf_per_selectors	(N_det_selectors)
+        double precision, allocatable	:: delta_e_per_selector	(N_det_selectors)
+        double precision	:: e_corr_double_only
+        double precision	:: e_corr_second_order
+
+    File: :file:`e_corr_selectors.irp.f`
+
+    Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants. 
+
+    E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle  c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. 
+
+    E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation 
+
+    coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+
+
+.. c:var:: delta_e_per_selector
+
+    .. code:: text
+
+        double precision	:: coef_hf_selector
+        double precision	:: inv_selectors_coef_hf
+        double precision	:: inv_selectors_coef_hf_squared
+        double precision, allocatable	:: e_corr_per_selectors	(N_det_selectors)
+        double precision, allocatable	:: i_h_hf_per_selectors	(N_det_selectors)
+        double precision, allocatable	:: delta_e_per_selector	(N_det_selectors)
+        double precision	:: e_corr_double_only
+        double precision	:: e_corr_second_order
+
+    File: :file:`e_corr_selectors.irp.f`
+
+    Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants. 
+
+    E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle  c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. 
+
+    E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation 
+
+    coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+
+
+.. c:var:: double_index_selectors
+
+    .. code:: text
+
+        integer, allocatable	:: exc_degree_per_selectors	(N_det_selectors)
+        integer, allocatable	:: double_index_selectors	(N_det_selectors)
+        integer	:: n_double_selectors
+
+    File: :file:`e_corr_selectors.irp.f`
+
+    Degree of excitation respect to Hartree Fock for the wave function for the all the selectors determinants. 
+
+    double_index_selectors = list of the index of the double excitations 
+
+    n_double_selectors = number of double excitations in the selectors determinants
+
+
+
+
+.. c:var:: e_corr_double_only
+
+    .. code:: text
+
+        double precision	:: coef_hf_selector
+        double precision	:: inv_selectors_coef_hf
+        double precision	:: inv_selectors_coef_hf_squared
+        double precision, allocatable	:: e_corr_per_selectors	(N_det_selectors)
+        double precision, allocatable	:: i_h_hf_per_selectors	(N_det_selectors)
+        double precision, allocatable	:: delta_e_per_selector	(N_det_selectors)
+        double precision	:: e_corr_double_only
+        double precision	:: e_corr_second_order
+
+    File: :file:`e_corr_selectors.irp.f`
+
+    Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants. 
+
+    E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle  c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. 
+
+    E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation 
+
+    coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+
+
+.. c:var:: e_corr_per_selectors
+
+    .. code:: text
+
+        double precision	:: coef_hf_selector
+        double precision	:: inv_selectors_coef_hf
+        double precision	:: inv_selectors_coef_hf_squared
+        double precision, allocatable	:: e_corr_per_selectors	(N_det_selectors)
+        double precision, allocatable	:: i_h_hf_per_selectors	(N_det_selectors)
+        double precision, allocatable	:: delta_e_per_selector	(N_det_selectors)
+        double precision	:: e_corr_double_only
+        double precision	:: e_corr_second_order
+
+    File: :file:`e_corr_selectors.irp.f`
+
+    Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants. 
+
+    E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle  c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. 
+
+    E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation 
+
+    coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+
+
+.. c:var:: e_corr_second_order
+
+    .. code:: text
+
+        double precision	:: coef_hf_selector
+        double precision	:: inv_selectors_coef_hf
+        double precision	:: inv_selectors_coef_hf_squared
+        double precision, allocatable	:: e_corr_per_selectors	(N_det_selectors)
+        double precision, allocatable	:: i_h_hf_per_selectors	(N_det_selectors)
+        double precision, allocatable	:: delta_e_per_selector	(N_det_selectors)
+        double precision	:: e_corr_double_only
+        double precision	:: e_corr_second_order
+
+    File: :file:`e_corr_selectors.irp.f`
+
+    Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants. 
+
+    E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle  c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. 
+
+    E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation 
+
+    coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+
+
+.. c:var:: exc_degree_per_selectors
+
+    .. code:: text
+
+        integer, allocatable	:: exc_degree_per_selectors	(N_det_selectors)
+        integer, allocatable	:: double_index_selectors	(N_det_selectors)
+        integer	:: n_double_selectors
+
+    File: :file:`e_corr_selectors.irp.f`
+
+    Degree of excitation respect to Hartree Fock for the wave function for the all the selectors determinants. 
+
+    double_index_selectors = list of the index of the double excitations 
+
+    n_double_selectors = number of double excitations in the selectors determinants
+
+
+
+
+.. c:var:: i_h_hf_per_selectors
+
+    .. code:: text
+
+        double precision	:: coef_hf_selector
+        double precision	:: inv_selectors_coef_hf
+        double precision	:: inv_selectors_coef_hf_squared
+        double precision, allocatable	:: e_corr_per_selectors	(N_det_selectors)
+        double precision, allocatable	:: i_h_hf_per_selectors	(N_det_selectors)
+        double precision, allocatable	:: delta_e_per_selector	(N_det_selectors)
+        double precision	:: e_corr_double_only
+        double precision	:: e_corr_second_order
+
+    File: :file:`e_corr_selectors.irp.f`
+
+    Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants. 
+
+    E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle  c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. 
+
+    E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation 
+
+    coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+
+
+.. c:var:: inv_selectors_coef_hf
+
+    .. code:: text
+
+        double precision	:: coef_hf_selector
+        double precision	:: inv_selectors_coef_hf
+        double precision	:: inv_selectors_coef_hf_squared
+        double precision, allocatable	:: e_corr_per_selectors	(N_det_selectors)
+        double precision, allocatable	:: i_h_hf_per_selectors	(N_det_selectors)
+        double precision, allocatable	:: delta_e_per_selector	(N_det_selectors)
+        double precision	:: e_corr_double_only
+        double precision	:: e_corr_second_order
+
+    File: :file:`e_corr_selectors.irp.f`
+
+    Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants. 
+
+    E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle  c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. 
+
+    E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation 
+
+    coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+
+
+.. c:var:: inv_selectors_coef_hf_squared
+
+    .. code:: text
+
+        double precision	:: coef_hf_selector
+        double precision	:: inv_selectors_coef_hf
+        double precision	:: inv_selectors_coef_hf_squared
+        double precision, allocatable	:: e_corr_per_selectors	(N_det_selectors)
+        double precision, allocatable	:: i_h_hf_per_selectors	(N_det_selectors)
+        double precision, allocatable	:: delta_e_per_selector	(N_det_selectors)
+        double precision	:: e_corr_double_only
+        double precision	:: e_corr_second_order
+
+    File: :file:`e_corr_selectors.irp.f`
+
+    Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants. 
+
+    E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle  c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation. 
+
+    E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation 
+
+    coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
+
+
+
+
+.. c:var:: n_double_selectors
+
+    .. code:: text
+
+        integer, allocatable	:: exc_degree_per_selectors	(N_det_selectors)
+        integer, allocatable	:: double_index_selectors	(N_det_selectors)
+        integer	:: n_double_selectors
+
+    File: :file:`e_corr_selectors.irp.f`
+
+    Degree of excitation respect to Hartree Fock for the wave function for the all the selectors determinants. 
+
+    double_index_selectors = list of the index of the double excitations 
+
+    n_double_selectors = number of double excitations in the selectors determinants
+
+
+
+
+.. c:var:: psi_selectors_coef_transp
+
+    .. code:: text
+
+        double precision, allocatable	:: psi_selectors_coef_transp	(N_states,psi_selectors_size)
+
+    File: :file:`selectors.irp.f`
+
+    Transposed psi_selectors
+
+
+
+
+.. c:var:: psi_selectors_diag_h_mat
+
+    .. code:: text
+
+        double precision, allocatable	:: psi_selectors_diag_h_mat	(psi_selectors_size)
+
+    File: :file:`selectors.irp.f`
+
+    Diagonal elements of the H matrix for each selectors
+
+
+
+
+.. c:var:: psi_selectors_size
+
+    .. code:: text
+
+        integer	:: psi_selectors_size
+
+    File: :file:`selectors.irp.f`
+
+    
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: zmq_get_n_det_generators
+
+    .. code:: text
+
+        integer function zmq_get_N_det_generators(zmq_to_qp_run_socket, worker_id)
+
+    File: :file:`zmq.irp.f_template_102`
+
+    Get N_det_generators from the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_get_n_det_selectors
+
+    .. code:: text
+
+        integer function zmq_get_N_det_selectors(zmq_to_qp_run_socket, worker_id)
+
+    File: :file:`zmq.irp.f_template_102`
+
+    Get N_det_selectors from the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_put_n_det_generators
+
+    .. code:: text
+
+        integer function zmq_put_N_det_generators(zmq_to_qp_run_socket,worker_id)
+
+    File: :file:`zmq.irp.f_template_102`
+
+    Put N_det_generators on the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_put_n_det_selectors
+
+    .. code:: text
+
+        integer function zmq_put_N_det_selectors(zmq_to_qp_run_socket,worker_id)
+
+    File: :file:`zmq.irp.f_template_102`
+
+    Put N_det_selectors on the qp_run scheduler
+
+

docs/source/modules/single_ref_method.rst

@@ -0,0 +1,14 @@
+.. _single_ref_method:
+
+.. program:: single_ref_method
+
+.. default-role:: option
+
+=================
+single_ref_method
+=================
+
+Include this module for single reference methods.
+Using this module, the only generator determinant is the Hartree-Fock determinant.
+
+

docs/source/modules/slave.rst

@@ -0,0 +1,73 @@
+.. _slave:
+
+.. program:: slave
+
+.. default-role:: option
+
+=====
+slave
+=====
+
+Slave processes for distributed parallelism.
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: provide_everything
+
+    .. code:: text
+
+        subroutine provide_everything
+
+    File: :file:`slave_cipsi.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: qp_ao_ints
+
+    .. code:: text
+
+        subroutine qp_ao_ints
+
+    File: :file:`slave_eri.irp.f`
+
+    Slave for electron repulsion integrals
+
+
+
+
+
+.. c:function:: run_wf
+
+    .. code:: text
+
+        subroutine run_wf
+
+    File: :file:`slave_cipsi.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: slave
+
+    .. code:: text
+
+        subroutine slave
+
+    File: :file:`slave_cipsi.irp.f`
+
+    Helper program for distributed parallelism
+
+

docs/source/modules/tools.rst

@@ -0,0 +1,222 @@
+.. _tools:
+
+.. program:: tools
+
+.. default-role:: option
+
+=====
+tools
+=====
+
+Useful tools are grouped in this module.
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: diagonalize_h
+
+    .. code:: text
+
+        subroutine diagonalize_h
+
+    File: :file:`diagonalize_h.irp.f`
+
+    program that extracts the N_states lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder
+
+
+
+
+
+.. c:function:: fcidump
+
+    .. code:: text
+
+        subroutine fcidump
+
+    File: :file:`fcidump.irp.f`
+
+    Produce a FCIDUMP file
+
+
+
+
+
+.. c:function:: four_idx_transform
+
+    .. code:: text
+
+        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
+
+
+
+
+
+.. c:function:: print_wf
+
+    .. code:: text
+
+        subroutine print_wf
+
+    File: :file:`print_wf.irp.f`
+
+    print the wave function stored in the EZFIO folder in the intermediate normalization 
+
+    it also prints a lot of information regarding the excitation operators from the reference determinant 
+
+    and a first-order perturbative analysis of the wave function. 
+
+    If the wave function strongly deviates from the first-order analysis, something funny is going on :)
+
+
+
+
+
+.. c:function:: routine
+
+    .. code:: text
+
+        subroutine routine
+
+    File: :file:`write_integrals_erf.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: save_natorb
+
+    .. code:: text
+
+        subroutine save_natorb
+
+    File: :file:`save_natorb.irp.f`
+
+    Save natural MOs into the EZFIO
+
+
+
+
+
+.. 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
+
+        subroutine save_ortho_mos
+
+    File: :file:`save_ortho_mos.irp.f`
+
+    Save orthonormalized MOs in the EZFIO.
+
+
+
+
+
+.. c:function:: write_ao_basis
+
+    .. code:: text
+
+        subroutine write_Ao_basis(i_unit_output)
+
+    File: :file:`molden.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: write_geometry
+
+    .. code:: text
+
+        subroutine write_geometry(i_unit_output)
+
+    File: :file:`molden.irp.f`
+
+    
+
+
+
+
+
+.. 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
+
+        subroutine write_intro_gamess(i_unit_output)
+
+    File: :file:`molden.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: write_mo_basis
+
+    .. code:: text
+
+        subroutine write_Mo_basis(i_unit_output)
+
+    File: :file:`molden.irp.f`
+
+    
+
+

docs/source/modules/zmq.rst

@@ -0,0 +1,885 @@
+.. _zmq:
+
+.. program:: zmq
+
+.. default-role:: option
+
+===
+zmq
+===
+
+Definition of |ZeroMQ| sockets and messages.
+
+
+
+
+
+Providers
+---------
+
+
+.. c:var:: qp_run_address
+
+    .. code:: text
+
+        character*(128)	:: qp_run_address
+        integer	:: zmq_port_start
+
+    File: :file:`utils.irp.f`
+
+    Address of the qp_run socket Example : tcp://130.120.229.139:12345
+
+
+
+
+.. c:var:: zmq_context
+
+    .. code:: text
+
+        integer(ZMQ_PTR)	:: zmq_context
+        integer(omp_lock_kind)	:: zmq_lock
+
+    File: :file:`utils.irp.f`
+
+    Context for the ZeroMQ library
+
+
+
+
+.. c:var:: zmq_lock
+
+    .. code:: text
+
+        integer(ZMQ_PTR)	:: zmq_context
+        integer(omp_lock_kind)	:: zmq_lock
+
+    File: :file:`utils.irp.f`
+
+    Context for the ZeroMQ library
+
+
+
+
+.. c:var:: zmq_port_start
+
+    .. code:: text
+
+        character*(128)	:: qp_run_address
+        integer	:: zmq_port_start
+
+    File: :file:`utils.irp.f`
+
+    Address of the qp_run socket Example : tcp://130.120.229.139:12345
+
+
+
+
+.. c:var:: zmq_socket_pair_inproc_address
+
+    .. code:: text
+
+        character*(128)	:: zmq_socket_pull_tcp_address
+        character*(128)	:: zmq_socket_pair_inproc_address
+        character*(128)	:: zmq_socket_push_tcp_address
+        character*(128)	:: zmq_socket_pull_inproc_address
+        character*(128)	:: zmq_socket_push_inproc_address
+        character*(128)	:: zmq_socket_sub_tcp_address
+
+    File: :file:`utils.irp.f`
+
+    Socket which pulls the results (2)
+
+
+
+
+.. c:var:: zmq_socket_pull_inproc_address
+
+    .. code:: text
+
+        character*(128)	:: zmq_socket_pull_tcp_address
+        character*(128)	:: zmq_socket_pair_inproc_address
+        character*(128)	:: zmq_socket_push_tcp_address
+        character*(128)	:: zmq_socket_pull_inproc_address
+        character*(128)	:: zmq_socket_push_inproc_address
+        character*(128)	:: zmq_socket_sub_tcp_address
+
+    File: :file:`utils.irp.f`
+
+    Socket which pulls the results (2)
+
+
+
+
+.. c:var:: zmq_socket_pull_tcp_address
+
+    .. code:: text
+
+        character*(128)	:: zmq_socket_pull_tcp_address
+        character*(128)	:: zmq_socket_pair_inproc_address
+        character*(128)	:: zmq_socket_push_tcp_address
+        character*(128)	:: zmq_socket_pull_inproc_address
+        character*(128)	:: zmq_socket_push_inproc_address
+        character*(128)	:: zmq_socket_sub_tcp_address
+
+    File: :file:`utils.irp.f`
+
+    Socket which pulls the results (2)
+
+
+
+
+.. c:var:: zmq_socket_push_inproc_address
+
+    .. code:: text
+
+        character*(128)	:: zmq_socket_pull_tcp_address
+        character*(128)	:: zmq_socket_pair_inproc_address
+        character*(128)	:: zmq_socket_push_tcp_address
+        character*(128)	:: zmq_socket_pull_inproc_address
+        character*(128)	:: zmq_socket_push_inproc_address
+        character*(128)	:: zmq_socket_sub_tcp_address
+
+    File: :file:`utils.irp.f`
+
+    Socket which pulls the results (2)
+
+
+
+
+.. c:var:: zmq_socket_push_tcp_address
+
+    .. code:: text
+
+        character*(128)	:: zmq_socket_pull_tcp_address
+        character*(128)	:: zmq_socket_pair_inproc_address
+        character*(128)	:: zmq_socket_push_tcp_address
+        character*(128)	:: zmq_socket_pull_inproc_address
+        character*(128)	:: zmq_socket_push_inproc_address
+        character*(128)	:: zmq_socket_sub_tcp_address
+
+    File: :file:`utils.irp.f`
+
+    Socket which pulls the results (2)
+
+
+
+
+.. c:var:: zmq_socket_sub_tcp_address
+
+    .. code:: text
+
+        character*(128)	:: zmq_socket_pull_tcp_address
+        character*(128)	:: zmq_socket_pair_inproc_address
+        character*(128)	:: zmq_socket_push_tcp_address
+        character*(128)	:: zmq_socket_pull_inproc_address
+        character*(128)	:: zmq_socket_push_inproc_address
+        character*(128)	:: zmq_socket_sub_tcp_address
+
+    File: :file:`utils.irp.f`
+
+    Socket which pulls the results (2)
+
+
+
+
+.. c:var:: zmq_state
+
+    .. code:: text
+
+        character*(128)	:: zmq_state
+
+    File: :file:`utils.irp.f`
+
+    Threads executing work through the ZeroMQ interface
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: add_task_to_taskserver
+
+    .. code:: text
+
+        integer function add_task_to_taskserver(zmq_to_qp_run_socket,task)
+
+    File: :file:`utils.irp.f`
+
+    Get a task from the task server
+
+
+
+
+
+.. c:function:: connect_to_taskserver
+
+    .. code:: text
+
+        integer function connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
+
+    File: :file:`utils.irp.f`
+
+    Connect to the task server and obtain the worker ID
+
+
+
+
+
+.. c:function:: disconnect_from_taskserver
+
+    .. code:: text
+
+        integer function disconnect_from_taskserver(zmq_to_qp_run_socket, worker_id)
+
+    File: :file:`utils.irp.f`
+
+    Disconnect from the task server
+
+
+
+
+
+.. c:function:: disconnect_from_taskserver_state
+
+    .. code:: text
+
+        integer function disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_id, state)
+
+    File: :file:`utils.irp.f`
+
+    Disconnect from the task server
+
+
+
+
+
+.. c:function:: end_parallel_job
+
+    .. code:: text
+
+        subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
+
+    File: :file:`utils.irp.f`
+
+    End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
+
+
+
+
+
+.. c:function:: end_zmq_pair_socket
+
+    .. code:: text
+
+        subroutine end_zmq_pair_socket(zmq_socket_pair)
+
+    File: :file:`utils.irp.f`
+
+    Terminate socket on which the results are sent.
+
+
+
+
+
+.. c:function:: end_zmq_pull_socket
+
+    .. code:: text
+
+        subroutine end_zmq_pull_socket(zmq_socket_pull)
+
+    File: :file:`utils.irp.f`
+
+    Terminate socket on which the results are sent.
+
+
+
+
+
+.. c:function:: end_zmq_push_socket
+
+    .. code:: text
+
+        subroutine end_zmq_push_socket(zmq_socket_push,thread)
+
+    File: :file:`utils.irp.f`
+
+    Terminate socket on which the results are sent.
+
+
+
+
+
+.. c:function:: end_zmq_sub_socket
+
+    .. code:: text
+
+        subroutine end_zmq_sub_socket(zmq_socket_sub)
+
+    File: :file:`utils.irp.f`
+
+    Terminate socket on which the results are sent.
+
+
+
+
+
+.. c:function:: end_zmq_to_qp_run_socket
+
+    .. code:: text
+
+        subroutine end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+
+    File: :file:`utils.irp.f`
+
+    Terminate the socket from the application to qp_run
+
+
+
+
+
+.. c:function:: get_task_from_taskserver
+
+    .. code:: text
+
+        integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task)
+
+    File: :file:`utils.irp.f`
+
+    Get a task from the task server
+
+
+
+
+
+.. c:function:: get_tasks_from_taskserver
+
+    .. code:: text
+
+        integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task,n_tasks)
+
+    File: :file:`utils.irp.f`
+
+    Get multiple tasks from the task server
+
+
+
+
+
+.. c:function:: new_parallel_job
+
+    .. code:: text
+
+        subroutine new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
+
+    File: :file:`utils.irp.f`
+
+    Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
+
+
+
+
+
+.. c:function:: new_zmq_pair_socket
+
+    .. code:: text
+
+        function new_zmq_pair_socket(bind)
+
+    File: :file:`utils.irp.f`
+
+    Socket on which the collector and the main communicate
+
+
+
+
+
+.. c:function:: new_zmq_pull_socket
+
+    .. code:: text
+
+        function new_zmq_pull_socket()
+
+    File: :file:`utils.irp.f`
+
+    Socket on which the results are sent. If thread is 1, use inproc
+
+
+
+
+
+.. c:function:: new_zmq_push_socket
+
+    .. code:: text
+
+        function new_zmq_push_socket(thread)
+
+    File: :file:`utils.irp.f`
+
+    Socket on which the results are sent. If thread is 1, use inproc
+
+
+
+
+
+.. c:function:: new_zmq_sub_socket
+
+    .. code:: text
+
+        function new_zmq_sub_socket()
+
+    File: :file:`utils.irp.f`
+
+    Socket to read the state published by the Task server
+
+
+
+
+
+.. c:function:: new_zmq_to_qp_run_socket
+
+    .. code:: text
+
+        function new_zmq_to_qp_run_socket()
+
+    File: :file:`utils.irp.f`
+
+    Socket on which the qp_run process replies
+
+
+
+
+
+.. c:function:: reset_zmq_addresses
+
+    .. code:: text
+
+        subroutine reset_zmq_addresses
+
+    File: :file:`utils.irp.f`
+
+    Socket which pulls the results (2)
+
+
+
+
+
+.. c:function:: switch_qp_run_to_master
+
+    .. code:: text
+
+        subroutine switch_qp_run_to_master
+
+    File: :file:`utils.irp.f`
+
+    Address of the master qp_run socket Example : tcp://130.120.229.139:12345
+
+
+
+
+
+.. c:function:: task_done_to_taskserver
+
+    .. code:: text
+
+        integer function task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id)
+
+    File: :file:`utils.irp.f`
+
+    Get a task from the task server
+
+
+
+
+
+.. c:function:: tasks_done_to_taskserver
+
+    .. code:: text
+
+        integer function tasks_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id, n_tasks)
+
+    File: :file:`utils.irp.f`
+
+    Get a task from the task server
+
+
+
+
+
+.. c:function:: wait_for_next_state
+
+    .. code:: text
+
+        subroutine wait_for_next_state(state)
+
+    File: :file:`utils.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: wait_for_state
+
+    .. code:: text
+
+        subroutine wait_for_state(state_wait,state)
+
+    File: :file:`utils.irp.f`
+
+    Wait for the ZMQ state to be ready
+
+
+
+
+
+.. c:function:: wait_for_states
+
+    .. code:: text
+
+        subroutine wait_for_states(state_wait,state,n)
+
+    File: :file:`utils.irp.f`
+
+    Wait for the ZMQ state to be ready
+
+
+
+
+
+.. c:function:: zmq_abort
+
+    .. code:: text
+
+        integer function zmq_abort(zmq_to_qp_run_socket)
+
+    File: :file:`utils.irp.f`
+
+    Aborts a running parallel computation
+
+
+
+
+
+.. c:function:: zmq_delete_task
+
+    .. code:: text
+
+        integer function zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
+
+    File: :file:`utils.irp.f`
+
+    When a task is done, it has to be removed from the list of tasks on the qp_run queue. This guarantees that the results have been received in the pull.
+
+
+
+
+
+.. c:function:: zmq_delete_tasks
+
+    .. code:: text
+
+        integer function zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more)
+
+    File: :file:`utils.irp.f`
+
+    When a task is done, it has to be removed from the list of tasks on the qp_run queue. This guarantees that the results have been received in the pull.
+
+
+
+
+
+.. c:function:: zmq_delete_tasks_async_recv
+
+    .. code:: text
+
+        integer function zmq_delete_tasks_async_recv(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more)
+
+    File: :file:`utils.irp.f`
+
+    When a task is done, it has to be removed from the list of tasks on the qp_run queue. This guarantees that the results have been received in the pull.
+
+
+
+
+
+.. c:function:: zmq_delete_tasks_async_send
+
+    .. code:: text
+
+        integer function zmq_delete_tasks_async_send(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more)
+
+    File: :file:`utils.irp.f`
+
+    When a task is done, it has to be removed from the list of tasks on the qp_run queue. This guarantees that the results have been received in the pull.
+
+
+
+
+
+.. c:function:: zmq_get8_dvector
+
+    .. code:: text
+
+        integer function zmq_get8_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
+
+    File: :file:`put_get.irp.f`
+
+    Get a float vector from the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_get8_ivector
+
+    .. code:: text
+
+        integer function zmq_get8_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
+
+    File: :file:`put_get.irp.f`
+
+    Get a vector of integers from the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_get_dmatrix
+
+    .. code:: text
+
+        integer function zmq_get_dmatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze)
+
+    File: :file:`put_get.irp.f`
+
+    Get a float vector from the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_get_dvector
+
+    .. code:: text
+
+        integer function zmq_get_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
+
+    File: :file:`put_get.irp.f`
+
+    Get a float vector from the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_get_i8matrix
+
+    .. code:: text
+
+        integer function zmq_get_i8matrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze)
+
+    File: :file:`put_get.irp.f`
+
+    Get a float vector from the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_get_imatrix
+
+    .. code:: text
+
+        integer function zmq_get_imatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze)
+
+    File: :file:`put_get.irp.f`
+
+    Get a float vector from the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_get_int
+
+    .. code:: text
+
+        integer function zmq_get_int(zmq_to_qp_run_socket, worker_id, name, x)
+
+    File: :file:`put_get.irp.f`
+
+    Get a vector of integers from the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_get_int_nompi
+
+    .. code:: text
+
+        integer function zmq_get_int_nompi(zmq_to_qp_run_socket, worker_id, name, x)
+
+    File: :file:`put_get.irp.f`
+
+    Get a vector of integers from the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_get_ivector
+
+    .. code:: text
+
+        integer function zmq_get_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
+
+    File: :file:`put_get.irp.f`
+
+    Get a vector of integers from the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_port
+
+    .. code:: text
+
+        function zmq_port(ishift)
+
+    File: :file:`utils.irp.f`
+
+    Return the value of the ZMQ port from the corresponding integer
+
+
+
+
+
+.. c:function:: zmq_put8_dvector
+
+    .. code:: text
+
+        integer function zmq_put8_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
+
+    File: :file:`put_get.irp.f`
+
+    Put a float vector on the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_put8_ivector
+
+    .. code:: text
+
+        integer function zmq_put8_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
+
+    File: :file:`put_get.irp.f`
+
+    Put a vector of integers on the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_put_dmatrix
+
+    .. code:: text
+
+        integer function zmq_put_dmatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze)
+
+    File: :file:`put_get.irp.f`
+
+    Put a float vector on the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_put_dvector
+
+    .. code:: text
+
+        integer function zmq_put_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
+
+    File: :file:`put_get.irp.f`
+
+    Put a float vector on the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_put_i8matrix
+
+    .. code:: text
+
+        integer function zmq_put_i8matrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze)
+
+    File: :file:`put_get.irp.f`
+
+    Put a float vector on the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_put_imatrix
+
+    .. code:: text
+
+        integer function zmq_put_imatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze)
+
+    File: :file:`put_get.irp.f`
+
+    Put a float vector on the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_put_int
+
+    .. code:: text
+
+        integer function zmq_put_int(zmq_to_qp_run_socket, worker_id, name, x)
+
+    File: :file:`put_get.irp.f`
+
+    Put a vector of integers on the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_put_ivector
+
+    .. code:: text
+
+        integer function zmq_put_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
+
+    File: :file:`put_get.irp.f`
+
+    Put a vector of integers on the qp_run scheduler
+
+
+
+
+
+.. c:function:: zmq_set_running
+
+    .. code:: text
+
+        integer function zmq_set_running(zmq_to_qp_run_socket)
+
+    File: :file:`utils.irp.f`
+
+    Set the job to Running in QP-run
+
+

docs/source/programmers_guide/index_providers.rst

@@ -45,25 +45,25 @@ Index of Providers
 * :c:data:`ao_integrals_erf_map`
 * :c:data:`ao_integrals_map`
 * :c:data:`ao_integrals_threshold`
-* :c:data:`ao_kinetic_integral`
+* :c:data:`ao_kinetic_integrals`
 * :c:data:`ao_l`
 * :c:data:`ao_l_char`
 * :c:data:`ao_l_char_space`
 * :c:data:`ao_l_max`
 * :c:data:`ao_md5`
-* :c:data:`ao_mono_elec_integral`
-* :c:data:`ao_mono_elec_integral_diag`
 * :c:data:`ao_nucl`
-* :c:data:`ao_nucl_elec_integral`
-* :c:data:`ao_nucl_elec_integral_per_atom`
+* :c:data:`ao_nucl_elec_integrals`
+* :c:data:`ao_nucl_elec_integrals_per_atom`
 * :c:data:`ao_num`
+* :c:data:`ao_one_e_integrals`
+* :c:data:`ao_one_e_integrals_diag`
 * :c:data:`ao_ortho_canonical_coef`
 * :c:data:`ao_ortho_canonical_coef_inv`
-* :c:data:`ao_ortho_canonical_nucl_elec_integral`
+* :c:data:`ao_ortho_canonical_nucl_elec_integrals`
 * :c:data:`ao_ortho_canonical_num`
 * :c:data:`ao_ortho_canonical_overlap`
 * :c:data:`ao_ortho_lowdin_coef`
-* :c:data:`ao_ortho_lowdin_nucl_elec_integral`
+* :c:data:`ao_ortho_lowdin_nucl_elec_integrals`
 * :c:data:`ao_ortho_lowdin_overlap`
 * :c:data:`ao_overlap`
 * :c:data:`ao_overlap_abs`
@@ -76,9 +76,9 @@ Index of Providers
 * :c:data:`ao_power_ordered_transp_per_nucl`
 * :c:data:`ao_prim_num`
 * :c:data:`ao_prim_num_max`
-* :c:data:`ao_pseudo_integral`
-* :c:data:`ao_pseudo_integral_local`
-* :c:data:`ao_pseudo_integral_non_local`
+* :c:data:`ao_pseudo_integrals`
+* :c:data:`ao_pseudo_integrals_local`
+* :c:data:`ao_pseudo_integrals_non_local`
 * :c:data:`ao_spread_x`
 * :c:data:`ao_spread_y`
 * :c:data:`ao_spread_z`
@@ -165,12 +165,8 @@ Index of Providers
 * :c:data:`dft_type`
 * :c:data:`diag_algorithm`
 * :c:data:`diagonal_h_matrix_on_psi_det`
-* :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`
 * :c:data:`distributed_davidson`
@@ -303,6 +299,21 @@ Index of Providers
 * :c:data:`inv_int`
 * :c:data:`inv_selectors_coef_hf`
 * :c:data:`inv_selectors_coef_hf_squared`
+* :c:data:`io_ao_integrals_e_n`
+* :c:data:`io_ao_integrals_erf`
+* :c:data:`io_ao_integrals_kinetic`
+* :c:data:`io_ao_integrals_overlap`
+* :c:data:`io_ao_integrals_pseudo`
+* :c:data:`io_ao_one_e_integrals`
+* :c:data:`io_ao_two_e_integrals`
+* :c:data:`io_ao_two_e_integrals_erf`
+* :c:data:`io_mo_integrals_e_n`
+* :c:data:`io_mo_integrals_erf`
+* :c:data:`io_mo_integrals_kinetic`
+* :c:data:`io_mo_integrals_pseudo`
+* :c:data:`io_mo_one_e_integrals`
+* :c:data:`io_mo_two_e_integrals`
+* :c:data:`io_mo_two_e_integrals_erf`
 * :c:data:`iradix_sort`
 * :c:data:`iradix_sort_big`
 * :c:data:`kinetic_ref_bitmask_energy`
@@ -357,19 +368,18 @@ Index of Providers
 * :c:data:`mo_integrals_erf_map`
 * :c:data:`mo_integrals_map`
 * :c:data:`mo_integrals_threshold`
-* :c:data:`mo_kinetic_integral`
+* :c:data:`mo_kinetic_integrals`
 * :c:data:`mo_label`
-* :c:data:`mo_mono_elec_integral`
-* :c:data:`mo_nucl_elec_integral`
-* :c:data:`mo_nucl_elec_integral_per_atom`
+* :c:data:`mo_mono_elec_integrals`
+* :c:data:`mo_nucl_elec_integrals`
+* :c:data:`mo_nucl_elec_integrals_per_atom`
 * :c:data:`mo_num`
 * :c:data:`mo_occ`
 * :c:data:`mo_overlap`
-* :c:data:`mo_pseudo_integral`
+* :c:data:`mo_pseudo_integrals`
 * :c:data:`mo_spread_x`
 * :c:data:`mo_spread_y`
 * :c:data:`mo_spread_z`
-* :c:data:`mo_tot_num`
 * :c:data:`mo_two_e_int_erf_jj`
 * :c:data:`mo_two_e_int_erf_jj_anti`
 * :c:data:`mo_two_e_int_erf_jj_anti_from_ao`
@@ -608,12 +618,22 @@ Index of Providers
 * :c:data:`pt2_w_t`
 * :c:data:`qp_max_mem`
 * :c:data:`qp_run_address`
-* :c:data:`read_ao_integrals`
+* :c:data:`read_ao_integrals_e_n`
 * :c:data:`read_ao_integrals_erf`
-* :c:data:`read_ao_one_integrals`
-* :c:data:`read_mo_integrals`
+* :c:data:`read_ao_integrals_kinetic`
+* :c:data:`read_ao_integrals_overlap`
+* :c:data:`read_ao_integrals_pseudo`
+* :c:data:`read_ao_one_e_integrals`
+* :c:data:`read_ao_two_e_integrals`
+* :c:data:`read_ao_two_e_integrals_erf`
+* :c:data:`read_mo_integrals_e_n`
 * :c:data:`read_mo_integrals_erf`
-* :c:data:`read_mo_one_integrals`
+* :c:data:`read_mo_integrals_kinetic`
+* :c:data:`read_mo_integrals_pseudo`
+* :c:data:`read_mo_one_e_integrals`
+* :c:data:`read_mo_two_e_integrals`
+* :c:data:`read_mo_two_e_integrals_erf`
+* :c:data:`read_nuclear_repulsion`
 * :c:data:`read_wf`
 * :c:data:`rec__quicksort`
 * :c:data:`rec_d_quicksort`
@@ -686,12 +706,22 @@ Index of Providers
 * :c:data:`weight_occ_pattern`
 * :c:data:`weights_angular_integration_lebedev`
 * :c:data:`weights_angular_points`
-* :c:data:`write_ao_integrals`
+* :c:data:`write_ao_integrals_e_n`
 * :c:data:`write_ao_integrals_erf`
-* :c:data:`write_ao_one_integrals`
-* :c:data:`write_mo_integrals`
+* :c:data:`write_ao_integrals_kinetic`
+* :c:data:`write_ao_integrals_overlap`
+* :c:data:`write_ao_integrals_pseudo`
+* :c:data:`write_ao_one_e_integrals`
+* :c:data:`write_ao_two_e_integrals`
+* :c:data:`write_ao_two_e_integrals_erf`
+* :c:data:`write_mo_integrals_e_n`
 * :c:data:`write_mo_integrals_erf`
-* :c:data:`write_mo_one_integrals`
+* :c:data:`write_mo_integrals_kinetic`
+* :c:data:`write_mo_integrals_pseudo`
+* :c:data:`write_mo_one_e_integrals`
+* :c:data:`write_mo_two_e_integrals`
+* :c:data:`write_mo_two_e_integrals_erf`
+* :c:data:`write_nuclear_repulsion`
 * :c:data:`zmq_context`
 * :c:data:`zmq_lock`
 * :c:data:`zmq_port_start`

docs/source/users_guide/excited_states.rst

@@ -1,3 +1,4 @@
+==============
 Excited states
 ==============
 

docs/source/users_guide/qp_edit.rst

@@ -4,7 +4,8 @@
 qp_edit
 =======
 
-.. TODO
+.. program:: qp_edit
+
 
 This command reads the content of the |EZFIO| directory and creates a temporary
 file containing the data. The data is presented as a *ReStructured Text* (rst)

docs/source/users_guide/qp_export_as_tgz.rst

@@ -1 +1,9 @@
-TODO
+================
+qp_export_as_tgz
+================
+
+.. program:: qp_export_as_tgz
+
+.. TODO
+
+.. include:: /work.rst

docs/source/users_guide/qp_plugins.rst

@@ -4,6 +4,8 @@
 qp_plugins
 ==========
 
+.. program:: qp_plugins
+
 This command deals with all external plugings of |qp|. Plugin repositories can
 be downloaded, and the plugins in these repositories can be
 installed/uninstalled of created. 

docs/source/users_guide/qp_set_mo_class.rst

@@ -3,7 +3,7 @@
 qp_set_mo_class
 ===============
 
-.. TODO
+.. program:: qp_set_mo_class
 
 
 This command sets the orbital classes in an |EZFIO| directory.

docs/source/users_guide/qp_test.rst

@@ -4,6 +4,8 @@
 qp_test
 =======
 
+.. program:: qp_test
+
 This command runs the consistency test of |qp|.
 The tests are run with the |Bats| shell testing environment.
 If the name of a test of its number is specified on the command line, only this

ocaml/Bitlist.ml

@@ -87,9 +87,9 @@ let of_int64_array l =
 
 
 (* Compute n_int *)
-let n_int_of_mo_tot_num mo_tot_num =
+let n_int_of_mo_num mo_num =
   let bit_kind_size = Bit_kind_size.to_int (Lazy.force Qpackage.bit_kind_size) in
-  N_int_number.of_int ( (mo_tot_num-1)/bit_kind_size + 1 )
+  N_int_number.of_int ( (mo_num-1)/bit_kind_size + 1 )
 
 
 (* Create a zero bit list *)
@@ -134,14 +134,14 @@ let of_mo_number_list n_int l =
 
 let to_mo_number_list l =
   let a = Array.of_list l in
-  let mo_tot_num = MO_number.get_max () in
+  let mo_num = MO_number.get_max () in
   let rec do_work accu = function
   | 0 -> accu
   | i ->
       begin
         let new_accu = 
         match a.(i-1) with
-        | Bit.One  -> (MO_number.of_int ~max:mo_tot_num i)::accu 
+        | Bit.One  -> (MO_number.of_int ~max:mo_num i)::accu 
         | Bit.Zero -> accu 
         in
         do_work new_accu (i-1)

ocaml/Bitlist.mli

@@ -23,7 +23,7 @@ val to_int64_list  : t -> int64 list
 val to_int64_array : t -> int64 array
 
 (** Get the number of needed int64 elements to encode the bit list *)
-val n_int_of_mo_tot_num : int -> Qptypes.N_int_number.t
+val n_int_of_mo_num : int -> Qptypes.N_int_number.t
 
 (** Conversion to MO numbers *)
 val to_mo_number_list : t -> Qptypes.MO_number.t list

ocaml/Determinant.ml

@@ -24,9 +24,9 @@ let to_bitlist_couple x =
   in (xa,xb)
 
 
-let bitlist_to_string ~mo_tot_num x =
+let bitlist_to_string ~mo_num x =
   let len = 
-    MO_number.to_int mo_tot_num
+    MO_number.to_int mo_num
   in
   let s = 
     List.map (function
@@ -47,17 +47,17 @@ let of_int64_array ~n_int ~alpha ~beta x =
    in
    if ( (Bitlist.popcnt a) <> alpha) then
      begin
-       let mo_tot_num = MO_number.get_max () in
-       let mo_tot_num = MO_number.of_int mo_tot_num ~max:mo_tot_num  in
+       let mo_num = MO_number.get_max () in
+       let mo_num = MO_number.of_int mo_num ~max:mo_num  in
        failwith (Printf.sprintf "Expected %d electrons in alpha determinant
-%s" alpha (bitlist_to_string ~mo_tot_num:mo_tot_num a) )
+%s" alpha (bitlist_to_string ~mo_num:mo_num a) )
      end;
    if ( (Bitlist.popcnt b) <> beta ) then
      begin
-       let mo_tot_num = MO_number.get_max () in
-       let mo_tot_num = MO_number.of_int mo_tot_num ~max:mo_tot_num  in
+       let mo_num = MO_number.get_max () in
+       let mo_num = MO_number.of_int mo_num ~max:mo_num  in
        failwith (Printf.sprintf "Expected %d electrons in beta determinant
-%s" beta (bitlist_to_string ~mo_tot_num:mo_tot_num b) )
+%s" beta (bitlist_to_string ~mo_num:mo_num b) )
      end;
    x
 
@@ -70,15 +70,15 @@ let of_bitlist_couple ?n_int ~alpha ~beta (xa,xb) =
   and n_int = 
     match n_int with
     | Some x -> x
-    | None -> Bitlist.n_int_of_mo_tot_num (List.length xa)
+    | None -> Bitlist.n_int_of_mo_num (List.length xa)
   in
   of_int64_array ~n_int ~alpha ~beta (Array.concat [ba;bb])
 
 
-let to_string ~mo_tot_num x = 
+let to_string ~mo_num x = 
   let (xa,xb) = to_bitlist_couple x in
-  [ "  " ; bitlist_to_string ~mo_tot_num xa ; "\n" ;
-    "  " ; bitlist_to_string ~mo_tot_num xb ]
+  [ "  " ; bitlist_to_string ~mo_num xa ; "\n" ;
+    "  " ; bitlist_to_string ~mo_num xb ]
   |> String.concat ""
 
 

ocaml/Determinant.mli

@@ -30,4 +30,4 @@ val of_bitlist_couple : ?n_int:Qptypes.N_int_number.t ->
   Bitlist.t * Bitlist.t -> t
 
 (** String representation *)
-val to_string : mo_tot_num:Qptypes.MO_number.t -> t -> string
+val to_string : mo_num:Qptypes.MO_number.t -> t -> string

ocaml/Input_bitmasks.ml

@@ -29,8 +29,8 @@ end = struct
 
   let read_n_int () = 
     if not (Ezfio.has_bitmasks_n_int()) then
-       Ezfio.get_mo_basis_mo_tot_num ()
-       |> Bitlist.n_int_of_mo_tot_num 
+       Ezfio.get_mo_basis_mo_num ()
+       |> Bitlist.n_int_of_mo_num 
        |> N_int_number.to_int
        |> Ezfio.set_bitmasks_n_int 
     ;
@@ -59,7 +59,7 @@ end = struct
 
   let full_mask n_int = 
       let range = "[1-"^
-        (Int.to_string (Ezfio.get_mo_basis_mo_tot_num ()))^"]"
+        (Int.to_string (Ezfio.get_mo_basis_mo_num ()))^"]"
       in
       MO_class.create_active range 
       |> MO_class.to_bitlist n_int 
@@ -121,7 +121,7 @@ end = struct
   ;;
 
   let read () = 
-    if (Ezfio.has_mo_basis_mo_tot_num ()) then
+    if (Ezfio.has_mo_basis_mo_num ()) then
       Some
       { n_int       = read_n_int ();
         bit_kind    = read_bit_kind ();

ocaml/Input_determinants_by_hand.ml

@@ -41,8 +41,8 @@ end = struct
 
   let read_n_int () =
     if not (Ezfio.has_determinants_n_int()) then
-       Ezfio.get_mo_basis_mo_tot_num ()
-       |> Bitlist.n_int_of_mo_tot_num
+       Ezfio.get_mo_basis_mo_num ()
+       |> Bitlist.n_int_of_mo_num
        |> N_int_number.to_int
        |> Ezfio.set_determinants_n_int
     ;
@@ -214,10 +214,10 @@ end = struct
     in
     if not (Ezfio.has_determinants_psi_det ()) then
       begin
-        let mo_tot_num = MO_number.get_max () in
+        let mo_num = MO_number.get_max () in
         let rec build_data accu =  function
           | 0 -> accu
-          | n -> build_data ((MO_number.of_int ~max:mo_tot_num n)::accu) (n-1)
+          | n -> build_data ((MO_number.of_int ~max:mo_num n)::accu) (n-1)
         in
         let det_a = build_data [] (Elec_alpha_number.to_int n_alpha)
           |> Bitlist.of_mo_number_list n_int
@@ -257,7 +257,7 @@ end = struct
 
 
   let read () =
-    if (Ezfio.has_mo_basis_mo_tot_num ()) then
+    if (Ezfio.has_mo_basis_mo_num ()) then
         { n_int                  = read_n_int ()                ;
           bit_kind               = read_bit_kind ()             ;
           n_det                  = read_n_det ()                ;
@@ -304,9 +304,9 @@ end = struct
 
   let to_rst b =
     let max =
-      Ezfio.get_mo_basis_mo_tot_num () 
+      Ezfio.get_mo_basis_mo_num () 
     in
-    let mo_tot_num =
+    let mo_num =
       MO_number.of_int ~max max
     in
     let det_text = 
@@ -333,7 +333,7 @@ end = struct
       Array.init ndet ~f:(fun i ->
         Printf.sprintf "  %s\n%s\n"
           (coefs_string i)
-          (Determinant.to_string ~mo_tot_num:mo_tot_num b.psi_det.(i)
+          (Determinant.to_string ~mo_num:mo_num b.psi_det.(i)
            |> String.split ~on:'\n'
            |> List.map ~f:(fun x -> "  "^x)
            |> String.concat ~sep:"\n"
@@ -367,8 +367,8 @@ Determinants ::
   ;;
 
   let to_string b =
-    let mo_tot_num = Ezfio.get_mo_basis_mo_tot_num () in
-    let mo_tot_num = MO_number.of_int mo_tot_num ~max:mo_tot_num in
+    let mo_num = Ezfio.get_mo_basis_mo_num () in
+    let mo_num = MO_number.of_int mo_num ~max:mo_num in
     Printf.sprintf "
 n_int                  = %s
 bit_kind               = %s
@@ -388,7 +388,7 @@ psi_det                = %s
      (b.psi_coef  |> Array.to_list |> List.map ~f:Det_coef.to_string
       |> String.concat ~sep:", ")
      (b.psi_det   |> Array.to_list |> List.map ~f:(Determinant.to_string
-       ~mo_tot_num:mo_tot_num) |> String.concat ~sep:"\n\n")
+       ~mo_num) |> String.concat ~sep:"\n\n")
   ;;
 
   let of_rst r =

ocaml/Input_mo_basis.ml

@@ -5,7 +5,7 @@ open Core
 
 module Mo_basis : sig
   type t = 
-      { mo_tot_num      : MO_number.t ;
+      { mo_num          : MO_number.t ;
         mo_label        : MO_label.t;
         mo_class        : MO_class.t array;
         mo_occ          : MO_occ.t array;
@@ -17,7 +17,7 @@ module Mo_basis : sig
   val to_rst : t -> Rst_string.t
 end = struct
   type t = 
-      { mo_tot_num      : MO_number.t ;
+      { mo_num          : MO_number.t ;
         mo_label        : MO_label.t;
         mo_class        : MO_class.t array;
         mo_occ          : MO_occ.t array;
@@ -54,21 +54,21 @@ end = struct
     result
 
 
-  let read_mo_tot_num () =
-    Ezfio.get_mo_basis_mo_tot_num ()
+  let read_mo_num () =
+    Ezfio.get_mo_basis_mo_num ()
     |> MO_number.of_int
 
 
   let read_mo_class () =
     if not (Ezfio.has_mo_basis_mo_class ()) then
       begin
-        let mo_tot_num = MO_number.to_int (read_mo_tot_num ()) in
+        let mo_num = MO_number.to_int (read_mo_num ()) in
         let data = 
-          Array.init mo_tot_num ~f:(fun _ -> MO_class.(to_string (Active [])))
+          Array.init mo_num ~f:(fun _ -> MO_class.(to_string (Active [])))
           |> Array.to_list
         in
         Ezfio.ezfio_array_of_list ~rank:1 
-          ~dim:[| mo_tot_num |] ~data:data
+          ~dim:[| mo_num |] ~data:data
         |> Ezfio.set_mo_basis_mo_class
       end;
     Ezfio.flattened_ezfio (Ezfio.get_mo_basis_mo_class () )
@@ -80,13 +80,13 @@ end = struct
       begin
         let elec_alpha_num = Ezfio.get_electrons_elec_alpha_num () 
         and elec_beta_num = Ezfio.get_electrons_elec_beta_num ()
-        and mo_tot_num = MO_number.to_int (read_mo_tot_num ()) in
-        let data = Array.init mo_tot_num ~f:(fun i ->
+        and mo_num = MO_number.to_int (read_mo_num ()) in
+        let data = Array.init mo_num ~f:(fun i ->
             if (i<elec_beta_num) then 2.
             else if (i < elec_alpha_num) then 1.
             else 0.) |> Array.to_list in
         Ezfio.ezfio_array_of_list ~rank:1 
-          ~dim:[| mo_tot_num |] ~data:data
+          ~dim:[| mo_num |] ~data:data
         |> Ezfio.set_mo_basis_mo_occ
       end;
     Ezfio.flattened_ezfio (Ezfio.get_mo_basis_mo_occ () )
@@ -98,17 +98,17 @@ end = struct
             |> Ezfio.flattened_ezfio
             |> Array.map ~f:MO_coef.of_float
     in
-    let mo_tot_num = read_mo_tot_num () |> MO_number.to_int in
-    let ao_num = (Array.length a)/mo_tot_num in
-    Array.init mo_tot_num ~f:(fun j ->
+    let mo_num = read_mo_num () |> MO_number.to_int in
+    let ao_num = (Array.length a)/mo_num in
+    Array.init mo_num ~f:(fun j ->
         Array.sub ~pos:(j*ao_num) ~len:(ao_num) a
       )
 
 
   let read () =
-    if (Ezfio.has_mo_basis_mo_tot_num ()) then
+    if (Ezfio.has_mo_basis_mo_num ()) then
       Some
-        { mo_tot_num      = read_mo_tot_num ();
+        { mo_num          = read_mo_num ();
           mo_label        = read_mo_label () ;
           mo_class        = read_mo_class ();
           mo_occ          = read_mo_occ ();
@@ -121,7 +121,7 @@ end = struct
 
   let mo_coef_to_string mo_coef =
     let ao_num = Array.length mo_coef.(0) 
-    and mo_tot_num = Array.length mo_coef in
+    and mo_num = Array.length mo_coef in
     let rec print_five imin imax =
       match (imax-imin+1) with 
       | 1 ->
@@ -175,10 +175,10 @@ end = struct
       | _ -> assert false
     in
     let rec create_list accu i = 
-      if (i+4 < mo_tot_num) then
+      if (i+4 < mo_num) then
         create_list ( (print_five i (i+3) |> String.concat ~sep:"\n")::accu ) (i+4)
       else
-        (print_five i (mo_tot_num-1) |> String.concat ~sep:"\n")::accu |> List.rev
+        (print_five i (mo_num-1) |> String.concat ~sep:"\n")::accu |> List.rev
     in
     create_list [] 0 |> String.concat ~sep:"\n\n"
 
@@ -191,14 +191,14 @@ Label of the molecular orbitals ::
 
 Total number of MOs ::
 
-  mo_tot_num = %s
+  mo_num = %s
 
 MO coefficients ::
 
 %s
 "
       (MO_label.to_string b.mo_label)
-      (MO_number.to_string b.mo_tot_num)
+      (MO_number.to_string b.mo_num)
       (mo_coef_to_string b.mo_coef)
     |> Rst_string.of_string
 
@@ -206,14 +206,14 @@ MO coefficients ::
 
   let to_string b =
     Printf.sprintf "
-mo_label        = %s
-mo_tot_num      = \"%s\"
+mo_label        = \"%s\"
+mo_num          = %s
 mo_clas         = %s
 mo_occ          = %s
 mo_coef         = %s
 "
       (MO_label.to_string b.mo_label)
-      (MO_number.to_string b.mo_tot_num)
+      (MO_number.to_string b.mo_num)
       (b.mo_class |> Array.to_list |> List.map
          ~f:(MO_class.to_string) |> String.concat ~sep:", " )
       (b.mo_occ |> Array.to_list |> List.map

ocaml/qp_create_guess.ml

@@ -26,8 +26,8 @@ let run ~multiplicity ezfio_file =
   let n_open_shells =
     alpha - beta
   in
-  let mo_tot_num = 
-    Ezfio.get_mo_basis_mo_tot_num ()
+  let mo_num = 
+    Ezfio.get_mo_basis_mo_num ()
   in
   let build_list_of_dets ne n_closed n_open =
     let init = 
@@ -60,7 +60,7 @@ let run ~multiplicity ezfio_file =
     in
     set_n_electrons init n_open ne
           |> List.filter ~f:(fun x -> List.length x <= n_closed+n_open) 
-          |> List.map ~f:(fun x -> extend x (((mo_tot_num-1)/64+1)*64 - List.length x))
+          |> List.map ~f:(fun x -> extend x (((mo_num-1)/64+1)*64 - List.length x))
   in
 
   let alpha_new = 
@@ -79,7 +79,7 @@ let run ~multiplicity ezfio_file =
   in
 
   let n_int = 
-    Bitlist.n_int_of_mo_tot_num mo_tot_num
+    Bitlist.n_int_of_mo_num mo_num
   in
   let determinants = 
     List.map l_alpha ~f:(fun x -> List.map l_beta ~f:(fun y -> (x,y) ))
@@ -94,7 +94,7 @@ let run ~multiplicity ezfio_file =
   in
  
   determinants 
-  |> List.map ~f:(fun x -> Determinant.to_string ~mo_tot_num:(MO_number.of_int mo_tot_num) x) 
+  |> List.map ~f:(fun x -> Determinant.to_string ~mo_num:(MO_number.of_int mo_num) x) 
   |> List.iter ~f:(fun x -> Printf.printf "%s\n\n%!" x);
 
   let l =

ocaml/qp_find_pi_space.ml

@@ -24,7 +24,7 @@ let run ?(sym="None") ?(apply="no") fc ezfio_filename =
   and n =
     (AO_number.to_int aos.Input.Ao_basis.ao_num) 
   and m =
-    (MO_number.to_int mos.Input.Mo_basis.mo_tot_num) 
+    (MO_number.to_int mos.Input.Mo_basis.mo_num) 
   and one  = Positive_int.of_int 1
   and zero =  Positive_int.of_int 0
   in

ocaml/qp_overlap_of_wf.ml

@@ -19,8 +19,8 @@ let () =
   let fetch_wf ~state filename =
     (* State 0 is the ground state *)
     Ezfio.set_file filename;
-    let mo_tot_num =
-      Ezfio.get_mo_basis_mo_tot_num ()
+    let mo_num =
+      Ezfio.get_mo_basis_mo_num ()
       |> MO_number.of_int
     in
     let d =
@@ -33,7 +33,7 @@ let () =
       state*n_det
     in
     let keys = 
-      Array.map (Determinant.to_string ~mo_tot_num) 
+      Array.map (Determinant.to_string ~mo_num) 
         d.Determinants_by_hand.psi_det
     and values =
       Array.map Det_coef.to_float

ocaml/qp_set_mo_class.ml

@@ -36,17 +36,17 @@ type t = MO_class.t option
 
 let set ~core ~inact ~act ~virt ~del =
 
-  let mo_tot_num =
-    Ezfio.get_mo_basis_mo_tot_num ()
+  let mo_num =
+    Ezfio.get_mo_basis_mo_num ()
   in
   let n_int =
     try  N_int_number.of_int (Ezfio.get_determinants_n_int ())
-    with _ -> Bitlist.n_int_of_mo_tot_num mo_tot_num 
+    with _ -> Bitlist.n_int_of_mo_num mo_num 
   in
 
 
   let mo_class =
-    Array.init mo_tot_num ~f:(fun i -> None)
+    Array.init mo_num ~f:(fun i -> None)
   in
 
   (* Check input data *)
@@ -74,7 +74,7 @@ let set ~core ~inact ~act ~virt ~del =
   let check f x = 
     try f x with Invalid_argument a ->
       begin
-        Printf.printf "Number of MOs: %d\n%!" mo_tot_num;
+        Printf.printf "Number of MOs: %d\n%!" mo_num;
         raise (Invalid_argument a) 
       end
   in
@@ -96,7 +96,7 @@ let set ~core ~inact ~act ~virt ~del =
   for i=1 to (Array.length mo_class)
   do
     if (mo_class.(i-1) = None) then
-      failwith (Printf.sprintf "Orbital %d is not specified (mo_tot_num = %d)" i mo_tot_num)
+      failwith (Printf.sprintf "Orbital %d is not specified (mo_num = %d)" i mo_num)
   done;
 
 
@@ -199,7 +199,7 @@ let set ~core ~inact ~act ~virt ~del =
         | Some x -> MO_class.to_string x
       )
   in
-  Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_tot_num |] ~data
+  Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_num |] ~data
   |> Ezfio.set_mo_basis_mo_class
 
 
@@ -223,18 +223,18 @@ let get () =
     | Some x -> x
   in
 
-  let mo_tot_num =
-    MO_number.to_int data.Input.Mo_basis.mo_tot_num
+  let mo_num =
+    MO_number.to_int data.Input.Mo_basis.mo_num
   in
 
 
   let n_int =
     try  N_int_number.of_int (Ezfio.get_determinants_n_int ())
-    with _ -> Bitlist.n_int_of_mo_tot_num mo_tot_num 
+    with _ -> Bitlist.n_int_of_mo_num mo_num 
   in
 
   Printf.printf "Electrons: %d %d\n" elec_alpha_num elec_beta_num;
-  Printf.printf "MO  : %d\n" mo_tot_num;
+  Printf.printf "MO  : %d\n" mo_num;
   Printf.printf "n_int: %d\n" (N_int_number.to_int n_int);
 
 
@@ -267,8 +267,8 @@ let get () =
 let run ~q ?(core="[]") ?(inact="[]") ?(act="[]") ?(virt="[]") ?(del="[]") ezfio_filename =
 
   Ezfio.set_file ezfio_filename ;
-  if not (Ezfio.has_mo_basis_mo_tot_num ()) then
-    failwith "mo_basis/mo_tot_num not found" ;
+  if not (Ezfio.has_mo_basis_mo_num ()) then
+    failwith "mo_basis/mo_num not found" ;
 
   if q then
      get ()

ocaml/qptypes_generator.ml

@@ -58,8 +58,8 @@ let input_data = "
 
 * Det_number_max : int 
   assert (x > 0) ; 
-  if (x > 10_00_000_000) then
-    warning \"More than 10 billion determinants\";
+  if (x > 50_00_000_000) then
+    warning \"More than 50 billion determinants\";
 
 * States_number : int 
   assert (x > 0) ; 
@@ -141,7 +141,7 @@ let input_data = "
 
 let input_ezfio = "
 * MO_number : int
-  mo_basis_mo_tot_num
+  mo_basis_mo_num
   1 : 10_000
   More than 10_000 MOs
 
@@ -162,8 +162,8 @@ let input_ezfio = "
 
 * Det_number : int
   determinants_n_det
-  1 : 10_000_000_000
-  More than 10 billion determinants
+  1 : 50_000_000_000
+  More than 50 billion determinants
 
 "
 

ocaml/tests/test_determinants.ml

@@ -1,7 +1,7 @@
 open Qptypes;;
 
 let test_module () = 
-  let mo_tot_num = MO_number.of_int 10 in
+  let mo_num = MO_number.of_int 10 in
   let det =
    [| 15L ; 7L |]
    |> Determinant.of_int64_array 
@@ -9,7 +9,7 @@ let test_module () =
       ~alpha:(Elec_alpha_number.of_int 4)
       ~beta:(Elec_beta_number.of_int 3)
   in
-  Printf.printf "%s\n" (Determinant.to_string (~mo_tot_num:mo_tot_num) det)
+  Printf.printf "%s\n" (Determinant.to_string (~mo_num:mo_num) det)
 ;;
 
 test_module ();;

scripts/ezfio_interface/qp_convert_output_to_ezfio

@@ -228,8 +228,8 @@ def write_ezfio(res, filename):
     for i in MOindices:
         MOs.append(allMOs[i])
 
-    mo_tot_num = len(MOs)
-    while len(MOindices) < mo_tot_num:
+    mo_num = len(MOs)
+    while len(MOindices) < mo_num:
         MOindices.append(len(MOindices))
 
     MOmap = list(MOindices)
@@ -237,7 +237,7 @@ def write_ezfio(res, filename):
         MOmap[i] = MOindices.index(i)
 
     energies = []
-    for i in xrange(mo_tot_num):
+    for i in xrange(mo_num):
         energies.append(MOs[i].eigenvalue)
 
     if res.occ_num is not None:
@@ -245,7 +245,7 @@ def write_ezfio(res, filename):
         for i in MOindices:
             OccNum.append(res.occ_num[MO_type][i])
 
-        while len(OccNum) < mo_tot_num:
+        while len(OccNum) < mo_num:
             OccNum.append(0.)
 
     MoMatrix = []
@@ -267,7 +267,7 @@ def write_ezfio(res, filename):
     # W r i t e #
     # ~#~#~#~#~ #
 
-    ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
+    ezfio.set_mo_basis_mo_num(mo_num)
     ezfio.set_mo_basis_mo_occ(OccNum)
     ezfio.set_mo_basis_mo_coef(MoMatrix)
     print "OK"

scripts/generate_h_apply.py

@@ -89,7 +89,7 @@ class H_apply(object):
 #        !$OMP  occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,&
 #        !$OMP  N_elec_in_key_hole_1,N_elec_in_key_part_2,            &
 #        !$OMP  N_elec_in_key_hole_2,ia_ja_pairs,key_union_hole_part) &
-#        !$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num,           &
+#        !$OMP SHARED(key_in,N_int,elec_num_tab,mo_num,           &
 #        !$OMP  hole_1, particl_1, hole_2, particl_2,                 &
 #        !$OMP  elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)"""
 #    s["omp_end_parallel"] = "!$OMP END PARALLEL"
@@ -107,7 +107,7 @@ class H_apply(object):
     s["filter_integrals"] = "array_pairs = .True."
     if SingleRef:
       s["filter_integrals"] = """
-      call get_mo_bielec_integrals_existing_ik(i_a,j_a,mo_tot_num,array_pairs,mo_integrals_map)
+      call get_mo_bielec_integrals_existing_ik(i_a,j_a,mo_num,array_pairs,mo_integrals_map)
       """
 
     s["generate_psi_guess"]  = """

scripts/qp_set_frozen_core

@@ -56,7 +56,7 @@ def main(arguments):
             else:
                 nb += 5
 
-    mo_tot_num = ezfio.mo_basis_mo_tot_num
+    mo_num = ezfio.mo_basis_mo_num
 
     if arguments["-q"]:
         print nb
@@ -64,10 +64,10 @@ def main(arguments):
 
     if nb == 0:
         os.system( """qp_set_mo_class -act "[1-%d]" %s""" % 
-            (mo_tot_num, sys.argv[1]) )
+            (mo_num, sys.argv[1]) )
     else:
         os.system( """qp_set_mo_class -core "[1-%d]" -act "[%d-%d]" %s""" % 
-            (nb, nb+1, mo_tot_num, sys.argv[1]) )
+            (nb, nb+1, mo_num, sys.argv[1]) )
 
 
 

src/ao_two_e_erf_ints/EZFIO.cfg

@@ -1,4 +1,4 @@
-[disk_access_ao_integrals_erf]
+[io_ao_two_e_integrals_erf]
 type: Disk_access
 doc: Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ]
 interface: ezfio,provider,ocaml

src/ao_two_e_erf_ints/providers_ao_erf.irp.f

@@ -25,8 +25,8 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_erf_in_map ]
   integral = ao_bielec_integral_erf(1,1,1,1)
   
   double precision               :: map_mb
-  PROVIDE read_ao_integrals_erf disk_access_ao_integrals_erf
-  if (read_ao_integrals_erf) then
+  PROVIDE read_ao_two_e_integrals_erf io_ao_two_e_integrals_erf
+  if (read_ao_two_e_integrals_erf) then
     print*,'Reading the AO ERF integrals'
       call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
       print*, 'AO ERF integrals provided'
@@ -87,10 +87,10 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_erf_in_map ]
   
   ao_bielec_integrals_erf_in_map = .True.
 
-  if (write_ao_integrals_erf) then
+  if (write_ao_two_e_integrals_erf) then
     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_ao_two_e_erf_integrals_disk_access_ao_integrals_erf("Read")
+    call ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf("Read")
   endif
   
 END_PROVIDER

src/ao_two_e_erf_ints/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_ao_two_e_erf_integrals_disk_access_ao_integrals_erf('Read')
+ call ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf('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_ao_two_e_integrals_disk_access_ao_integrals('Read')
+ call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
 end
 

src/ao_two_e_ints/two_e_integrals.irp.f

@@ -416,7 +416,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
   if (write_ao_two_e_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_ao_two_e_integrals_disk_access_ao_integrals('Read')
+    call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
   endif
   
 END_PROVIDER

src/aux_quantities/EZFIO.cfg

@@ -14,13 +14,13 @@ size: (determinants.n_states)
 interface: ezfio, provider
 doc: Alpha one body density matrix on the MO basis computed with the wave function
 type: double precision 
-size: (mo_basis.mo_tot_num,mo_basis.mo_tot_num,determinants.n_states)
+size: (mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
 
 
 [data_one_body_beta_dm_mo]
 interface: ezfio, provider
 doc: Beta one body density matrix on the MO basis computed with the wave function
 type: double precision 
-size: (mo_basis.mo_tot_num,mo_basis.mo_tot_num,determinants.n_states)
+size: (mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
 
 

src/bitmask/bitmasks.irp.f

@@ -6,7 +6,7 @@ BEGIN_PROVIDER [ integer, N_int ]
   BEGIN_DOC
   ! Number of 64-bit integers needed to represent determinants as binary strings
   END_DOC
-  N_int = (mo_tot_num-1)/bit_kind_size + 1
+  N_int = (mo_num-1)/bit_kind_size + 1
   call write_int(6,N_int, 'N_int')
   if (N_int > N_int_max) then
     stop 'N_int > N_int_max'
@@ -30,7 +30,7 @@ BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ]
       if (mo_class(k) /= 'Deleted') then
         full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i)
       endif
-      if (k == mo_tot_num) exit
+      if (k == mo_num) exit
     enddo
   enddo
 END_PROVIDER
@@ -496,8 +496,8 @@ END_PROVIDER
 
   BEGIN_PROVIDER [ integer, list_inact, (n_inact_orb)]
  &BEGIN_PROVIDER [ integer, list_virt, (n_virt_orb)]
- &BEGIN_PROVIDER [ integer, list_inact_reverse, (mo_tot_num)]
- &BEGIN_PROVIDER [ integer, list_virt_reverse, (mo_tot_num)]
+ &BEGIN_PROVIDER [ integer, list_inact_reverse, (mo_num)]
+ &BEGIN_PROVIDER [ integer, list_virt_reverse, (mo_num)]
  BEGIN_DOC
  ! list_inact : List of the inactive orbitals which are supposed to be doubly excited 
  ! in post CAS methods
@@ -536,7 +536,7 @@ END_PROVIDER
 
 
  BEGIN_PROVIDER [ integer, list_core_inact, (n_core_inact_orb)]
-&BEGIN_PROVIDER [ integer, list_core_inact_reverse, (mo_tot_num)]
+&BEGIN_PROVIDER [ integer, list_core_inact_reverse, (mo_num)]
 
  implicit none
  integer :: occ_inact(N_int*bit_kind_size)
@@ -591,7 +591,7 @@ END_PROVIDER
  enddo
  END_PROVIDER
  BEGIN_PROVIDER [ integer, list_core_inact_act, (n_core_inact_act_orb)]
-&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (mo_tot_num)]
+&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (mo_num)]
   implicit none
  integer :: occ_inact(N_int*bit_kind_size)
  integer :: itest,i
@@ -636,7 +636,7 @@ END_PROVIDER
  END_PROVIDER
 
  BEGIN_PROVIDER [integer, list_core, (n_core_orb)]
-&BEGIN_PROVIDER [integer, list_core_reverse, (mo_tot_num)]
+&BEGIN_PROVIDER [integer, list_core_reverse, (mo_num)]
  BEGIN_DOC
  ! List of the core orbitals that are never excited in post CAS method
  END_DOC
@@ -705,7 +705,7 @@ BEGIN_PROVIDER [ integer, n_act_orb]
 END_PROVIDER
 
  BEGIN_PROVIDER [integer, list_act, (n_act_orb)]
-&BEGIN_PROVIDER [integer, list_act_reverse, (mo_tot_num)]
+&BEGIN_PROVIDER [integer, list_act_reverse, (mo_num)]
  BEGIN_DOC
  ! list_act(i) = index of the ith active orbital
  ! 

src/bitmask/example.irp.f

@@ -57,7 +57,7 @@ subroutine example_bitmask
  integer :: i_orb
  character*(2048) :: output
  
- do i_orb = 1, min(4,mo_tot_num) ! you set the first four bits to 1 in key
+ do i_orb = 1, min(4,mo_num) ! you set the first four bits to 1 in key
   call set_bit_to_integer(i_orb,key,N_int)
  enddo
  print*,'print a human readable representation of the bitstring'

src/density_for_dft/density_for_dft.irp.f

@@ -1,9 +1,9 @@
-BEGIN_PROVIDER [double precision, one_body_dm_mo_alpha_for_dft, (mo_tot_num,mo_tot_num, N_states)]
+BEGIN_PROVIDER [double precision, one_body_dm_mo_alpha_for_dft, (mo_num,mo_num, N_states)]
  implicit none
  BEGIN_DOC
 ! density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density 
  END_DOC
- double precision :: delta_alpha(mo_tot_num,mo_tot_num,N_states)
+ double precision :: delta_alpha(mo_num,mo_num,N_states)
  if(density_for_dft .EQ. "damping_rs_dft")then
   delta_alpha = one_body_dm_mo_alpha - data_one_body_alpha_dm_mo 
   one_body_dm_mo_alpha_for_dft = data_one_body_alpha_dm_mo + damping_for_rs_dft * delta_alpha
@@ -16,12 +16,12 @@ BEGIN_PROVIDER [double precision, one_body_dm_mo_alpha_for_dft, (mo_tot_num,mo_t
 
 END_PROVIDER 
 
-BEGIN_PROVIDER [double precision, one_body_dm_mo_beta_for_dft, (mo_tot_num,mo_tot_num, N_states)]
+BEGIN_PROVIDER [double precision, one_body_dm_mo_beta_for_dft, (mo_num,mo_num, N_states)]
  implicit none
  BEGIN_DOC
 ! density matrix for beta  electrons in the MO basis used for all DFT calculations based on the density 
  END_DOC
- double precision :: delta_beta(mo_tot_num,mo_tot_num,N_states)
+ double precision :: delta_beta(mo_num,mo_num,N_states)
  if(density_for_dft .EQ. "damping_rs_dft")then
   delta_beta = one_body_dm_mo_beta - data_one_body_beta_dm_mo 
   one_body_dm_mo_beta_for_dft = data_one_body_beta_dm_mo + damping_for_rs_dft * delta_beta
@@ -33,12 +33,12 @@ BEGIN_PROVIDER [double precision, one_body_dm_mo_beta_for_dft, (mo_tot_num,mo_to
  endif
 END_PROVIDER 
 
-BEGIN_PROVIDER [double precision, one_body_dm_mo_for_dft, (mo_tot_num,mo_tot_num, N_states)]
+BEGIN_PROVIDER [double precision, one_body_dm_mo_for_dft, (mo_num,mo_num, N_states)]
  implicit none
  one_body_dm_mo_for_dft = one_body_dm_mo_beta_for_dft + one_body_dm_mo_alpha_for_dft
 END_PROVIDER 
 
-BEGIN_PROVIDER [double precision, one_body_dm_average_mo_for_dft, (mo_tot_num,mo_tot_num)]
+BEGIN_PROVIDER [double precision, one_body_dm_average_mo_for_dft, (mo_num,mo_num)]
  implicit none
  integer :: i
  one_body_dm_average_mo_for_dft = 0.d0
@@ -60,8 +60,8 @@ END_PROVIDER
  one_body_dm_beta_ao_for_dft = 0.d0
  do k = 1, ao_num
   do l = 1, ao_num
-   do i = 1, mo_tot_num
-    do j = 1, mo_tot_num
+   do i = 1, mo_num
+    do j = 1, mo_num
      do istate = 1, N_states
       mo_alpha = one_body_dm_mo_alpha_for_dft(j,i,istate)
       mo_beta  = one_body_dm_mo_beta_for_dft(j,i,istate)

src/determinants/create_excitations.irp.f

@@ -14,7 +14,7 @@ subroutine do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
   integer                        :: k,j,i
   use bitmasks
   ASSERT (i_hole > 0 )
-  ASSERT (i_particle <= mo_tot_num)
+  ASSERT (i_particle <= mo_num)
   i_ok = 1
   ! hole
   k = shiftr(i_hole-1,bit_kind_shift)+1

src/determinants/density_matrix.irp.f

@@ -1,5 +1,5 @@
- BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_average, (mo_tot_num,mo_tot_num) ]
-&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_average, (mo_tot_num,mo_tot_num) ]
+ BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_average, (mo_num,mo_num) ]
+&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_average, (mo_num,mo_num) ]
    implicit none
    BEGIN_DOC
    ! $\alpha$ and $\beta$ one-body density matrix for each state
@@ -13,7 +13,7 @@
    enddo
 END_PROVIDER
 
-BEGIN_PROVIDER [ double precision, one_body_dm_mo_diff, (mo_tot_num,mo_tot_num,2:N_states) ]
+BEGIN_PROVIDER [ double precision, one_body_dm_mo_diff, (mo_num,mo_num,2:N_states) ]
   implicit none
   BEGIN_DOC
   ! Difference of the one-body density matrix with respect to the ground state
@@ -21,8 +21,8 @@ BEGIN_PROVIDER [ double precision, one_body_dm_mo_diff, (mo_tot_num,mo_tot_num,2
   integer                        :: i,j, istate
   
   do istate=2,N_states
-    do j=1,mo_tot_num
-      do i=1,mo_tot_num
+    do j=1,mo_num
+      do i=1,mo_num
         one_body_dm_mo_diff(i,j,istate) =                            &
             one_body_dm_mo_alpha(i,j,istate) - one_body_dm_mo_alpha(i,j,1) +&
             one_body_dm_mo_beta (i,j,istate) - one_body_dm_mo_beta (i,j,1)
@@ -33,13 +33,13 @@ BEGIN_PROVIDER [ double precision, one_body_dm_mo_diff, (mo_tot_num,mo_tot_num,2
 END_PROVIDER
 
 
-BEGIN_PROVIDER [ double precision, one_body_dm_mo_spin_index, (mo_tot_num,mo_tot_num,N_states,2) ]
+BEGIN_PROVIDER [ double precision, one_body_dm_mo_spin_index, (mo_num,mo_num,N_states,2) ]
   implicit none
   integer                        :: i,j,ispin,istate
   ispin = 1
   do istate = 1, N_states
-    do j = 1, mo_tot_num
-      do i = 1, mo_tot_num
+    do j = 1, mo_num
+      do i = 1, mo_num
         one_body_dm_mo_spin_index(i,j,istate,ispin) = one_body_dm_mo_alpha(i,j,istate)
       enddo
     enddo
@@ -47,8 +47,8 @@ BEGIN_PROVIDER [ double precision, one_body_dm_mo_spin_index, (mo_tot_num,mo_tot
   
   ispin = 2
   do istate = 1, N_states
-    do j = 1, mo_tot_num
-      do i = 1, mo_tot_num
+    do j = 1, mo_num
+      do i = 1, mo_num
         one_body_dm_mo_spin_index(i,j,istate,ispin) = one_body_dm_mo_beta(i,j,istate)
       enddo
     enddo
@@ -57,14 +57,14 @@ BEGIN_PROVIDER [ double precision, one_body_dm_mo_spin_index, (mo_tot_num,mo_tot
 END_PROVIDER
 
 
-BEGIN_PROVIDER [ double precision, one_body_dm_dagger_mo_spin_index, (mo_tot_num,mo_tot_num,N_states,2) ]
+BEGIN_PROVIDER [ double precision, one_body_dm_dagger_mo_spin_index, (mo_num,mo_num,N_states,2) ]
    implicit none
    integer                        :: i,j,ispin,istate
    ispin = 1
    do istate = 1, N_states
-     do j = 1, mo_tot_num
+     do j = 1, mo_num
        one_body_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_body_dm_mo_alpha(j,j,istate)
-       do i = j+1, mo_tot_num
+       do i = j+1, mo_num
          one_body_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_body_dm_mo_alpha(i,j,istate)
          one_body_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_body_dm_mo_alpha(i,j,istate)
        enddo
@@ -73,9 +73,9 @@ BEGIN_PROVIDER [ double precision, one_body_dm_dagger_mo_spin_index, (mo_tot_num
    
    ispin = 2
    do istate = 1, N_states
-     do j = 1, mo_tot_num
+     do j = 1, mo_num
        one_body_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_body_dm_mo_beta(j,j,istate)
-       do i = j+1, mo_tot_num
+       do i = j+1, mo_num
          one_body_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_body_dm_mo_beta(i,j,istate)
          one_body_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_body_dm_mo_beta(i,j,istate)
        enddo
@@ -84,8 +84,8 @@ BEGIN_PROVIDER [ double precision, one_body_dm_dagger_mo_spin_index, (mo_tot_num
    
 END_PROVIDER
 
- BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha, (mo_tot_num,mo_tot_num,N_states) ]
-&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta, (mo_tot_num,mo_tot_num,N_states) ]
+ BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha, (mo_num,mo_num,N_states) ]
+&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta, (mo_num,mo_num,N_states) ]
   implicit none
   BEGIN_DOC
   ! $\alpha$ and $\beta$ one-body density matrix for each state
@@ -110,12 +110,12 @@ END_PROVIDER
       !$OMP  tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)&
       !$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num,  &
       !$OMP  elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,&
-      !$OMP  mo_tot_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns,&
+      !$OMP  mo_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns,&
       !$OMP  psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns,&
       !$OMP  psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique,&
       !$OMP  psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values,&
       !$OMP  N_det_alpha_unique,N_det_beta_unique,irp_here)
-  allocate(tmp_a(mo_tot_num,mo_tot_num,N_states), tmp_b(mo_tot_num,mo_tot_num,N_states) )
+  allocate(tmp_a(mo_num,mo_num,N_states), tmp_b(mo_num,mo_num,N_states) )
   tmp_a = 0.d0
   !$OMP DO SCHEDULE(dynamic,64)
   do k_a=1,N_det
@@ -231,8 +231,8 @@ END_PROVIDER
    
 END_PROVIDER
  
- BEGIN_PROVIDER [ double precision, one_body_single_double_dm_mo_alpha, (mo_tot_num,mo_tot_num) ]
-&BEGIN_PROVIDER [ double precision, one_body_single_double_dm_mo_beta, (mo_tot_num,mo_tot_num) ]
+ BEGIN_PROVIDER [ double precision, one_body_single_double_dm_mo_alpha, (mo_num,mo_num) ]
+&BEGIN_PROVIDER [ double precision, one_body_single_double_dm_mo_beta, (mo_num,mo_num) ]
    implicit none
    BEGIN_DOC
    ! $\alpha$ and $\beta$ one-body density matrix for each state
@@ -257,8 +257,8 @@ END_PROVIDER
        !$OMP  tmp_a, tmp_b, n_occ_alpha,degree_respect_to_HF_k,degree_respect_to_HF_l)&
        !$OMP SHARED(ref_bitmask,psi_det,psi_coef,N_int,N_states,state_average_weight,elec_alpha_num,&
        !$OMP  elec_beta_num,one_body_single_double_dm_mo_alpha,one_body_single_double_dm_mo_beta,N_det,&
-       !$OMP  mo_tot_num)
-   allocate(tmp_a(mo_tot_num,mo_tot_num), tmp_b(mo_tot_num,mo_tot_num) )
+       !$OMP  mo_num)
+   allocate(tmp_a(mo_num,mo_num), tmp_b(mo_num,mo_num) )
    tmp_a = 0.d0
    tmp_b = 0.d0
    !$OMP DO SCHEDULE(dynamic)
@@ -314,7 +314,7 @@ END_PROVIDER
    !$OMP END PARALLEL
 END_PROVIDER
  
-BEGIN_PROVIDER [ double precision, one_body_dm_mo, (mo_tot_num,mo_tot_num) ]
+BEGIN_PROVIDER [ double precision, one_body_dm_mo, (mo_num,mo_num) ]
    implicit none
    BEGIN_DOC
    ! One-body density matrix
@@ -322,7 +322,7 @@ BEGIN_PROVIDER [ double precision, one_body_dm_mo, (mo_tot_num,mo_tot_num) ]
    one_body_dm_mo = one_body_dm_mo_alpha_average + one_body_dm_mo_beta_average
 END_PROVIDER
  
-BEGIN_PROVIDER [ double precision, one_body_spin_density_mo, (mo_tot_num,mo_tot_num) ]
+BEGIN_PROVIDER [ double precision, one_body_spin_density_mo, (mo_num,mo_num) ]
    implicit none
    BEGIN_DOC
    ! $\rho(\alpha) - \rho(\beta)$
@@ -340,7 +340,7 @@ subroutine set_natural_mos
    double precision, allocatable  :: tmp(:,:)
    
    label = "Natural"
-   call mo_as_svd_vectors_of_mo_matrix_eig(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,mo_tot_num,mo_occ,label)
+   call mo_as_svd_vectors_of_mo_matrix_eig(one_body_dm_mo,size(one_body_dm_mo,1),mo_num,mo_num,mo_occ,label)
    soft_touch mo_occ
    
 end
@@ -414,8 +414,8 @@ BEGIN_PROVIDER [ double precision, one_body_spin_density_ao, (ao_num,ao_num) ]
    one_body_spin_density_ao = 0.d0
    do k = 1, ao_num
      do l = 1, ao_num
-       do i = 1, mo_tot_num
-         do j = 1, mo_tot_num
+       do i = 1, mo_num
+         do j = 1, mo_num
            dm_mo = one_body_spin_density_mo(j,i)
            !    if(dabs(dm_mo).le.1.d-10)cycle
            one_body_spin_density_ao(l,k) += mo_coef(k,i) * mo_coef(l,j) * dm_mo
@@ -440,8 +440,8 @@ END_PROVIDER
    one_body_dm_ao_beta = 0.d0
    do k = 1, ao_num
      do l = 1, ao_num
-       do i = 1, mo_tot_num
-         do j = 1, mo_tot_num
+       do i = 1, mo_num
+         do j = 1, mo_num
            mo_alpha = one_body_dm_mo_alpha_average(j,i)
            mo_beta = one_body_dm_mo_beta_average(j,i)
            !    if(dabs(dm_mo).le.1.d-10)cycle

src/determinants/filter_connected.irp.f

@@ -218,11 +218,11 @@ subroutine getMobiles(key,key_mask, mobiles,Nint)
   else if(nel == 1) then
     mobiles(1) = list(1)
     call bitstring_to_list(mobileMask(1,2), list, nel, Nint)
-    mobiles(2) = list(1) + mo_tot_num
+    mobiles(2) = list(1) + mo_num
   else
     call bitstring_to_list(mobileMask(1,2), list, nel, Nint)
-    mobiles(1) = list(1) + mo_tot_num
-    mobiles(2) = list(2) + mo_tot_num
+    mobiles(1) = list(1) + mo_num
+    mobiles(2) = list(2) + mo_num
   end if
 end subroutine
   
@@ -233,16 +233,16 @@ subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_micro
   integer, intent(in) :: Nint, N_minilist
   integer(bit_kind), intent(in) :: minilist(Nint,2,N_minilist), key_mask(Nint,2)
   
-  integer, intent(out) :: N_microlist(0:mo_tot_num*2), ptr_microlist(0:mo_tot_num*2+1), idx_microlist(N_minilist*4)
+  integer, intent(out) :: N_microlist(0:mo_num*2), ptr_microlist(0:mo_num*2+1), idx_microlist(N_minilist*4)
   integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist*4)
   
   integer :: i,j,k,nt,n_element(2)
   integer :: list(Nint*bit_kind_size,2)
   integer, allocatable :: cur_microlist(:)
-  allocate (cur_microlist(0:mo_tot_num*2+1))
+  allocate (cur_microlist(0:mo_num*2+1))
   integer(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2)
-  integer :: mo_tot_num_2
-  mo_tot_num_2 = mo_tot_num+mo_tot_num
+  integer :: mo_num_2
+  mo_num_2 = mo_num+mo_num
 
   
   do i=1,Nint
@@ -250,7 +250,7 @@ subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_micro
     key_mask_neg(i,2) = not(key_mask(i,2))
   end do
   
-  do i=0,mo_tot_num_2
+  do i=0,mo_num_2
     N_microlist(i) = 0
   enddo
   
@@ -272,18 +272,18 @@ subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_micro
       end do
       
       do j=1,n_element(2)
-        nt = list(j,2) + mo_tot_num
+        nt = list(j,2) + mo_num
         N_microlist(nt) = N_microlist(nt) + 1
       end do
     end if
   end do
   
   ptr_microlist(0) = 1
-  do i=1,mo_tot_num_2+1
+  do i=1,mo_num_2+1
     ptr_microlist(i) = ptr_microlist(i-1) + N_microlist(i-1)
   end do
 
-  do i=0,mo_tot_num_2+1
+  do i=0,mo_num_2+1
     cur_microlist(i) = ptr_microlist(i)
   end do
   
@@ -318,7 +318,7 @@ subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_micro
       end do
       
       do j=1,n_element(2)
-        nt = list(j,2) + mo_tot_num
+        nt = list(j,2) + mo_num
         idx_microlist(cur_microlist(nt)) = i
         do k=1,Nint
           microlist(k,1,cur_microlist(nt)) = minilist(k,1,i)

src/determinants/fock_diag.irp.f

@@ -7,7 +7,7 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
   END_DOC
   integer, intent(in)            :: Nint
   integer(bit_kind), intent(in)  :: det_ref(Nint,2)
-  double precision, intent(out)  :: fock_diag_tmp(2,mo_tot_num+1)
+  double precision, intent(out)  :: fock_diag_tmp(2,mo_num+1)
   
   integer                        :: occ(Nint*bit_kind_size,2)
   integer                        :: ne(2), i, j, ii, jj
@@ -64,7 +64,7 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
   enddo
 
   ! Virtual MOs
-  do i=1,mo_tot_num
+  do i=1,mo_num
     if (fock_diag_tmp(1,i) /= 0.d0) cycle
     fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_mono_elec_integrals(i,i)
     do jj=1,elec_alpha_num
@@ -76,7 +76,7 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
       fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bielec_integral_jj(i,j)
     enddo
   enddo
-  do i=1,mo_tot_num
+  do i=1,mo_num
     if (fock_diag_tmp(2,i) /= 0.d0) cycle
     fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_mono_elec_integrals(i,i)
     do jj=1,elec_beta_num
@@ -89,7 +89,7 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
     enddo
   enddo
 
-  fock_diag_tmp(1,mo_tot_num+1) = E0
-  fock_diag_tmp(2,mo_tot_num+1) = E0
+  fock_diag_tmp(1,mo_num+1) = E0
+  fock_diag_tmp(2,mo_num+1) = E0
 
 end

src/determinants/h_apply.template.f

@@ -7,7 +7,7 @@ subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl
   integer,intent(in)                    :: i_generator,iproc_in
   integer                               :: status(N_int*bit_kind_size, 2)
   integer                               :: highest, p1,p2,sp,ni,i,mi,nt,ns,k
-  double precision, intent(in)          :: fock_diag_tmp(2,mo_tot_num+1)
+  double precision, intent(in)          :: fock_diag_tmp(2,mo_num+1)
   integer(bit_kind), intent(in)         :: key_prev(N_int, 2, *)
   PROVIDE N_int
   PROVIDE N_det
@@ -74,7 +74,7 @@ end subroutine
 subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
   implicit none
   integer(bit_kind), intent(in)         :: key_in(N_int, 2), particl_1(N_int, 2), particl_2(N_int, 2)
-  double precision, intent(in)          :: fock_diag_tmp(2,mo_tot_num+1)
+  double precision, intent(in)          :: fock_diag_tmp(2,mo_num+1)
   integer(bit_kind)                     :: p1_mask(N_int, 2), p2_mask(N_int, 2), key_mask(N_int, 2)
   integer,intent(in)                    :: fs1,fs2,i_generator,iproc_in, fh1,fh2
   integer(bit_kind)                     :: miniList(N_int, 2, N_det)
@@ -121,7 +121,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
   integer(bit_kind), intent(in)  :: hole_1(N_int,2), particl_1(N_int,2)
   integer(bit_kind), intent(in)  :: hole_2(N_int,2), particl_2(N_int,2)
   integer, intent(in)            :: iproc_in
-  double precision, intent(in)   :: fock_diag_tmp(2,mo_tot_num+1)
+  double precision, intent(in)   :: fock_diag_tmp(2,mo_num+1)
   integer(bit_kind), allocatable :: hole_save(:,:)
   integer(bit_kind), allocatable :: key(:,:),hole(:,:), particle(:,:)
   integer(bit_kind), allocatable :: hole_tmp(:,:), particle_tmp(:,:)
@@ -177,20 +177,20 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
   enddo
   call bitstring_to_list_ab(particle,occ_particle,N_elec_in_key_part_1,N_int)
   call bitstring_to_list_ab(hole,occ_hole,N_elec_in_key_hole_1,N_int)
-  allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_tot_num,2),          &
-            ib_jb_pairs(2,0:(elec_alpha_num)*mo_tot_num))
+  allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_num,2),          &
+            ib_jb_pairs(2,0:(elec_alpha_num)*mo_num))
   
   do ispin=1,2
     i=0
     do ii=N_elec_in_key_hole_1(ispin),1,-1             ! hole
       i_a = occ_hole(ii,ispin)
       ASSERT (i_a > 0)
-      ASSERT (i_a <= mo_tot_num)
+      ASSERT (i_a <= mo_num)
       
       do jj=1,N_elec_in_key_part_1(ispin)              !particle
         j_a = occ_particle(jj,ispin)
         ASSERT (j_a > 0)
-        ASSERT (j_a <= mo_tot_num)
+        ASSERT (j_a <= mo_num)
         i += 1
         ia_ja_pairs(1,i,ispin) = i_a
         ia_ja_pairs(2,i,ispin) = j_a
@@ -205,7 +205,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
   integer(bit_kind)              :: test(N_int,2)
   double precision               :: accu
   logical, allocatable           :: array_pairs(:,:)
-  allocate(array_pairs(mo_tot_num,mo_tot_num))
+  allocate(array_pairs(mo_num,mo_num))
   accu = 0.d0
   do ispin=1,2
     other_spin = iand(ispin,1)+1
@@ -213,10 +213,10 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
     do ii=1,ia_ja_pairs(1,0,ispin)
       i_a = ia_ja_pairs(1,ii,ispin)
       ASSERT (i_a > 0)
-      ASSERT (i_a <= mo_tot_num)
+      ASSERT (i_a <= mo_num)
       j_a = ia_ja_pairs(2,ii,ispin)
       ASSERT (j_a > 0)
-      ASSERT (j_a <= mo_tot_num)
+      ASSERT (j_a <= mo_num)
       hole = key_in
       k = shiftr(i_a-1,bit_kind_shift)+1
       j = i_a-shiftl(k-1,bit_kind_shift)-1
@@ -249,11 +249,11 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
         do kk = 1,N_elec_in_key_hole_2(other_spin)
           i_b = occ_hole_tmp(kk,other_spin)
           ASSERT (i_b > 0)
-          ASSERT (i_b <= mo_tot_num)
+          ASSERT (i_b <= mo_num)
           do jjj=1,N_elec_in_key_part_2(other_spin)     ! particle
             j_b = occ_particle_tmp(jjj,other_spin)
             ASSERT (j_b > 0)
-            ASSERT (j_b <= mo_tot_num)
+            ASSERT (j_b <= mo_num)
             if (array_pairs(i_b,j_b)) then
               $filter_vvvv_excitation
               i+= 1
@@ -303,11 +303,11 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
         i_b = occ_hole_tmp(kk,ispin)
         if (i_b <= i_a.or.i_b == j_a) cycle
         ASSERT (i_b > 0)
-        ASSERT (i_b <= mo_tot_num)
+        ASSERT (i_b <= mo_num)
         do jjj=1,N_elec_in_key_part_2(ispin)     ! particule
           j_b = occ_particle_tmp(jjj,ispin)
           ASSERT (j_b > 0)
-          ASSERT (j_b <= mo_tot_num)
+          ASSERT (j_b <= mo_num)
           if (j_b <= j_a) cycle
           if (array_pairs(i_b,j_b)) then
             $filter_vvvv_excitation
@@ -381,7 +381,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
   integer(bit_kind),intent(in)   :: key_in(N_int,2)
   integer(bit_kind),intent(in)   :: hole_1(N_int,2), particl_1(N_int,2)
   integer, intent(in)            :: iproc_in
-  double precision, intent(in)   :: fock_diag_tmp(2,mo_tot_num+1)
+  double precision, intent(in)   :: fock_diag_tmp(2,mo_num+1)
   integer(bit_kind),allocatable  :: keys_out(:,:,:)
   integer(bit_kind),allocatable  :: hole_save(:,:)
   integer(bit_kind),allocatable  :: key(:,:),hole(:,:), particle(:,:)
@@ -444,7 +444,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
   
   call bitstring_to_list_ab(particle,occ_particle,N_elec_in_key_part_1,N_int)
   call bitstring_to_list_ab(hole,occ_hole,N_elec_in_key_hole_1,N_int)
-  allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_tot_num,2))
+  allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_num,2))
   
   do ispin=1,2
     i=0

src/determinants/h_apply_nozmq.template.f

@@ -23,7 +23,7 @@ subroutine $subroutine($params_main)
   call wall_time(wall_0)
 
   iproc = 0
-  allocate( mask(N_int,2,6), fock_diag_tmp(2,mo_tot_num+1) )
+  allocate( mask(N_int,2,6), fock_diag_tmp(2,mo_num+1) )
   do i_generator=1,N_det_generators
 
     ! Compute diagonal of the Fock matrix

src/determinants/h_apply_zmq.template.f

@@ -147,7 +147,7 @@ subroutine $subroutine_slave(thread, iproc)
 
   N_st = N_states
   allocate( pt2(N_st), norm_pert(N_st), H_pert_diag(N_st), &
-            mask(N_int,2,6), fock_diag_tmp(2,mo_tot_num+1) )
+            mask(N_int,2,6), fock_diag_tmp(2,mo_num+1) )
 
   do
     integer, external :: get_task_from_taskserver

src/determinants/mo_energy_expval.irp.f

@@ -1,4 +1,4 @@
-BEGIN_PROVIDER [ double precision, mo_energy_expval, (N_states,mo_tot_num,2,2)]
+BEGIN_PROVIDER [ double precision, mo_energy_expval, (N_states,mo_num,2,2)]
   use bitmasks
   implicit none
   BEGIN_DOC
@@ -42,7 +42,7 @@ BEGIN_PROVIDER [ double precision, mo_energy_expval, (N_states,mo_tot_num,2,2)]
   
   do hp=1,2
     do ispin=1,2
-      do i=1,mo_tot_num
+      do i=1,mo_num
         psi_in_out_coef(1:N_det,1:N_states) = psi_coef(1:N_det,1:N_states)
         psi_in_out(1:N_int,1:2,1:N_det) = psi_det(1:N_int,1:2,1:N_det)
         call apply_exc_to_psi(i,hole_particle(hp),ispin,             &
@@ -70,7 +70,7 @@ BEGIN_PROVIDER [ double precision, mo_energy_expval, (N_states,mo_tot_num,2,2)]
     enddo
     
   enddo
-  mo_energy_expval(1:N_states,1:mo_tot_num,1:2,1) = -mo_energy_expval(1:N_states,1:mo_tot_num,1:2,1) 
+  mo_energy_expval(1:N_states,1:mo_num,1:2,1) = -mo_energy_expval(1:N_states,1:mo_num,1:2,1) 
 
 END_PROVIDER
 

src/determinants/mono_excitations_bielec.irp.f

@@ -60,7 +60,7 @@ subroutine mono_excitation_wee(det_1,det_2,h,p,spin,phase,hij)
 end
 
 
-BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_tot_num, mo_tot_num) ]
+BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_num, mo_num) ]
  implicit none
  integer :: i0,j0,i,j,k0,k
  integer :: n_occ_ab(2)
@@ -77,15 +77,15 @@ BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_tot_num, mo_tot_num
   key_virt(i,1) = xor(key_virt(i,1),ref_closed_shell_bitmask(i,1))
   key_virt(i,2) = xor(key_virt(i,2),ref_closed_shell_bitmask(i,2))
  enddo
- double precision :: array_coulomb(mo_tot_num),array_exchange(mo_tot_num)
+ double precision :: array_coulomb(mo_num),array_exchange(mo_num)
  call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int)
  ! docc ---> virt mono excitations
  do i0 = 1,  n_occ_ab(1)
   i=occ(i0,1)
   do j0 = 1, n_occ_ab_virt(1)
    j = occ_virt(j0,1)
-   call get_mo_bielec_integrals_coulomb_ii(i,j,mo_tot_num,array_coulomb,mo_integrals_map)
-   call get_mo_bielec_integrals_exch_ii(i,j,mo_tot_num,array_exchange,mo_integrals_map)
+   call get_mo_bielec_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
+   call get_mo_bielec_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
    double precision :: accu
    accu = 0.d0
    do k0 = 1, n_occ_ab(1)
@@ -102,8 +102,8 @@ BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_tot_num, mo_tot_num
   i=occ_virt(i0,1)
   do j0 = 1, n_occ_ab_virt(1)
    j = occ_virt(j0,1)
-   call get_mo_bielec_integrals_coulomb_ii(i,j,mo_tot_num,array_coulomb,mo_integrals_map)
-   call get_mo_bielec_integrals_exch_ii(i,j,mo_tot_num,array_exchange,mo_integrals_map)
+   call get_mo_bielec_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
+   call get_mo_bielec_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
    accu = 0.d0
    do k0 = 1, n_occ_ab(1)
     k = occ(k0,1)
@@ -119,8 +119,8 @@ BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_tot_num, mo_tot_num
   i=occ(i0,1)
   do j0 = 1, n_occ_ab(1)
    j = occ(j0,1)
-   call get_mo_bielec_integrals_coulomb_ii(i,j,mo_tot_num,array_coulomb,mo_integrals_map)
-   call get_mo_bielec_integrals_exch_ii(i,j,mo_tot_num,array_exchange,mo_integrals_map)
+   call get_mo_bielec_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
+   call get_mo_bielec_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
    accu = 0.d0
    do k0 = 1, n_occ_ab(1)
     k = occ(k0,1)

src/determinants/psi_energy_mono_elec.irp.f

@@ -2,7 +2,7 @@
   implicit none
   integer :: i
   integer :: j,k
-  double precision :: tmp(mo_tot_num,mo_tot_num),mono_ints(mo_tot_num,mo_tot_num)
+  double precision :: tmp(mo_num,mo_num),mono_ints(mo_num,mo_num)
   BEGIN_DOC
 ! psi_energy_h_core = $\langle \Psi | h_{core} |\Psi \rangle$
 !
@@ -11,8 +11,8 @@
   END_DOC
   psi_energy_h_core = 0.d0
   do i = 1, N_states
-   do j = 1, mo_tot_num
-    do k = 1, mo_tot_num
+   do j = 1, mo_num
+    do k = 1, mo_num
      psi_energy_h_core(i) += mo_mono_elec_integrals(k,j) * (one_body_dm_mo_alpha(k,j,i) + one_body_dm_mo_beta(k,j,i))
     enddo
    enddo
@@ -20,7 +20,7 @@
  double precision :: accu
  accu = 0.d0
  do i = 1, N_states
-  do j = 1, mo_tot_num
+  do j = 1, mo_num
    accu += one_body_dm_mo_alpha(j,j,i) + one_body_dm_mo_beta(j,j,i)
   enddo
   accu = (elec_alpha_num + elec_beta_num ) / accu

src/determinants/single_excitations.irp.f

@@ -19,7 +19,7 @@ BEGIN_PROVIDER [integer(bit_kind), ref_closed_shell_bitmask, (N_int,2)]
 END_PROVIDER
 
 
-BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_tot_num, mo_tot_num) ]
+BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_num, mo_num) ]
  implicit none
  integer :: i0,j0,i,j,k0,k
  integer :: n_occ_ab(2)
@@ -37,15 +37,15 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_to
   key_virt(i,2) = xor(key_virt(i,2),ref_closed_shell_bitmask(i,2))
  enddo
  double precision, allocatable :: array_coulomb(:),array_exchange(:)
- allocate (array_coulomb(mo_tot_num),array_exchange(mo_tot_num))
+ allocate (array_coulomb(mo_num),array_exchange(mo_num))
  call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int)
  ! docc ---> virt mono excitations
  do i0 = 1,  n_occ_ab(1)
   i=occ(i0,1)
   do j0 = 1, n_occ_ab_virt(1)
    j = occ_virt(j0,1)
-   call get_mo_bielec_integrals_coulomb_ii(i,j,mo_tot_num,array_coulomb,mo_integrals_map)
-   call get_mo_bielec_integrals_exch_ii(i,j,mo_tot_num,array_exchange,mo_integrals_map)
+   call get_mo_bielec_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
+   call get_mo_bielec_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
    double precision :: accu
    accu = 0.d0
    do k0 = 1, n_occ_ab(1)
@@ -62,8 +62,8 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_to
   i=occ_virt(i0,1)
   do j0 = 1, n_occ_ab_virt(1)
    j = occ_virt(j0,1)
-   call get_mo_bielec_integrals_coulomb_ii(i,j,mo_tot_num,array_coulomb,mo_integrals_map)
-   call get_mo_bielec_integrals_exch_ii(i,j,mo_tot_num,array_exchange,mo_integrals_map)
+   call get_mo_bielec_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
+   call get_mo_bielec_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
    accu = 0.d0
    do k0 = 1, n_occ_ab(1)
     k = occ(k0,1)
@@ -79,8 +79,8 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_to
   i=occ(i0,1)
   do j0 = 1, n_occ_ab(1)
    j = occ(j0,1)
-   call get_mo_bielec_integrals_coulomb_ii(i,j,mo_tot_num,array_coulomb,mo_integrals_map)
-   call get_mo_bielec_integrals_exch_ii(i,j,mo_tot_num,array_exchange,mo_integrals_map)
+   call get_mo_bielec_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
+   call get_mo_bielec_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
    accu = 0.d0
    do k0 = 1, n_occ_ab(1)
     k = occ(k0,1)

src/determinants/slater_rules.irp.f

@@ -1592,7 +1592,7 @@ double precision function diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Ni
   END_DOC
   integer,intent(in)             :: Nint
   integer(bit_kind),intent(in)   :: det_ref(Nint,2), det_pert(Nint,2)
-  double precision, intent(in)   :: fock_diag_tmp(2,mo_tot_num+1)
+  double precision, intent(in)   :: fock_diag_tmp(2,mo_num+1)
 
   integer                        :: degree
   double precision               :: phase, E0
@@ -1600,7 +1600,7 @@ double precision function diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Ni
   integer                        :: h1, p1, h2, p2, s1, s2
 
   call get_excitation_degree(det_ref,det_pert,degree,Nint)
-  E0 = fock_diag_tmp(1,mo_tot_num+1)
+  E0 = fock_diag_tmp(1,mo_num+1)
   if (degree == 2) then
     call get_double_excitation(det_ref,det_pert,exc,phase,Nint)
     call decode_exc(exc,2,h1,p1,h2,p2,s1,s2)
@@ -1793,9 +1793,9 @@ subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb)
   key(k,ispin) = ibset(key(k,ispin),l)
   other_spin = iand(ispin,1)+1
   
-!  if (iorb > mo_tot_num) then
-!    print *,  irp_here, 'iorb > mo_tot_num'
-!    print *,  iorb, mo_tot_num
+!  if (iorb > mo_num) then
+!    print *,  irp_here, 'iorb > mo_num'
+!    print *,  iorb, mo_num
 !    stop -1
 !  endif
   hjj = hjj + mo_mono_elec_integrals(iorb,iorb)

src/determinants/spindeterminants.irp.f

@@ -872,7 +872,7 @@ BEGIN_PROVIDER [ integer, singles_alpha_size ]
  BEGIN_DOC
  ! Dimension of the singles_alpha array
  END_DOC
- singles_alpha_size = elec_alpha_num * (mo_tot_num - elec_alpha_num)
+ singles_alpha_size = elec_alpha_num * (mo_num - elec_alpha_num)
 END_PROVIDER
 
  BEGIN_PROVIDER [ integer*8, singles_alpha_csc_idx, (N_det_alpha_unique+1) ]

src/dft_utils_in_r/dm_in_r.irp.f

@@ -109,7 +109,7 @@ end
  integer :: i,j,k,l,m,istate
  double precision :: contrib
  double precision :: r(3)
- double precision :: aos_array(ao_num),mos_array(mo_tot_num)
+ double precision :: aos_array(ao_num),mos_array(mo_num)
   do j = 1, nucl_num
    do k = 1, n_points_radial_grid -1
     do l = 1, n_points_integration_angular

src/dft_utils_in_r/mo_in_r.irp.f

@@ -1,5 +1,5 @@
- BEGIN_PROVIDER[double precision, mos_in_r_array, (mo_tot_num,n_points_final_grid)]
-&BEGIN_PROVIDER[double precision, mos_in_r_array_transp,(n_points_final_grid,mo_tot_num)]
+ BEGIN_PROVIDER[double precision, mos_in_r_array, (mo_num,n_points_final_grid)]
+&BEGIN_PROVIDER[double precision, mos_in_r_array_transp,(n_points_final_grid,mo_num)]
  implicit none
  BEGIN_DOC
  ! mos_in_r_array(i,j)        = value of the ith mo on the jth grid point
@@ -7,13 +7,13 @@
  ! mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
  END_DOC
  integer :: i,j
- double precision :: mos_array(mo_tot_num), r(3)
+ double precision :: mos_array(mo_num), r(3)
  do i = 1, n_points_final_grid
   r(1) = final_grid_points(1,i)
   r(2) = final_grid_points(2,i)
   r(3) = final_grid_points(3,i)
   call give_all_mos_at_r(r,mos_array)
-  do j = 1, mo_tot_num
+  do j = 1, mo_num
    mos_in_r_array(j,i) = mos_array(j)
    mos_in_r_array_transp(i,j) = mos_array(j)
   enddo
@@ -21,7 +21,7 @@
  END_PROVIDER
 
 
- BEGIN_PROVIDER[double precision, mos_grad_in_r_array,(mo_tot_num,n_points_final_grid,3)]
+ BEGIN_PROVIDER[double precision, mos_grad_in_r_array,(mo_num,n_points_final_grid,3)]
  implicit none
  BEGIN_DOC
  ! mos_grad_in_r_array(i,j,k)          = value of the kth component of the gradient of ith mo on the jth grid point
@@ -33,11 +33,11 @@
  integer :: m
  mos_grad_in_r_array = 0.d0
  do m=1,3
-  call dgemm('N','N',mo_tot_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_tot_num,aos_grad_in_r_array(1,1,m),ao_num,0.d0,mos_grad_in_r_array(1,1,m),mo_tot_num)
+  call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_grad_in_r_array(1,1,m),ao_num,0.d0,mos_grad_in_r_array(1,1,m),mo_num)
  enddo
  END_PROVIDER
 
- BEGIN_PROVIDER[double precision, mos_lapl_in_r_array,(mo_tot_num,n_points_final_grid,3)]
+ BEGIN_PROVIDER[double precision, mos_lapl_in_r_array,(mo_num,n_points_final_grid,3)]
  implicit none
  BEGIN_DOC
  ! mos_lapl_in_r_array(i,j,k)          = value of the kth component of the laplacian of ith mo on the jth grid point
@@ -49,7 +49,7 @@
  integer :: m
  mos_lapl_in_r_array = 0.d0
  do m=1,3
-  call dgemm('N','N',mo_tot_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_tot_num,aos_lapl_in_r_array(1,1,m),ao_num,0.d0,mos_lapl_in_r_array(1,1,m),mo_tot_num)
+  call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_lapl_in_r_array(1,1,m),ao_num,0.d0,mos_lapl_in_r_array(1,1,m),mo_num)
  enddo
  END_PROVIDER
 

src/dft_utils_one_e/one_e_energy_dft.irp.f

@@ -10,8 +10,8 @@
  psi_dft_energy_kinetic = 0.d0
  psi_dft_energy_nuclear_elec = 0.d0 
  do istate = 1, N_states 
-  do i = 1, mo_tot_num
-   do j = 1, mo_tot_num
+  do i = 1, mo_num
+   do j = 1, mo_num
     psi_dft_energy_kinetic(istate)      += ( one_body_dm_mo_alpha_for_dft(j,i,istate)+one_body_dm_mo_beta_for_dft(j,i,istate)) * mo_kinetic_integrals(j,i) 
     psi_dft_energy_nuclear_elec(istate) += ( one_body_dm_mo_alpha_for_dft(j,i,istate)+one_body_dm_mo_beta_for_dft(j,i,istate)) * mo_nucl_elec_integrals(j,i) 
    enddo
@@ -19,7 +19,7 @@
  enddo
  accu = 0.d0
  do i = 1, N_states
-  do j = 1, mo_tot_num
+  do j = 1, mo_num
    accu += one_body_dm_mo_alpha_for_dft(j,j,i) + one_body_dm_mo_beta_for_dft(j,j,i) 
   enddo
   accu = (elec_alpha_num + elec_beta_num ) / accu

src/dft_utils_one_e/pot_general.irp.f

@@ -57,10 +57,10 @@ END_PROVIDER
 
 
 
- BEGIN_PROVIDER [double precision, potential_x_alpha_mo,(mo_tot_num,mo_tot_num,N_states)]
-&BEGIN_PROVIDER [double precision, potential_x_beta_mo,(mo_tot_num,mo_tot_num,N_states)]
-&BEGIN_PROVIDER [double precision, potential_c_alpha_mo,(mo_tot_num,mo_tot_num,N_states)]
-&BEGIN_PROVIDER [double precision, potential_c_beta_mo,(mo_tot_num,mo_tot_num,N_states)]
+ BEGIN_PROVIDER [double precision, potential_x_alpha_mo,(mo_num,mo_num,N_states)]
+&BEGIN_PROVIDER [double precision, potential_x_beta_mo,(mo_num,mo_num,N_states)]
+&BEGIN_PROVIDER [double precision, potential_c_alpha_mo,(mo_num,mo_num,N_states)]
+&BEGIN_PROVIDER [double precision, potential_c_beta_mo,(mo_num,mo_num,N_states)]
  implicit none
  BEGIN_DOC
 ! general providers for the alpha/beta exchange/correlation potentials on the MO basis
@@ -114,8 +114,8 @@ END_PROVIDER
  do istate = 1, N_states
   Trace_v_xc(istate) = 0.d0
   Trace_v_H(istate) = 0.d0
-  do i = 1, mo_tot_num
-   do j = 1, mo_tot_num
+  do i = 1, mo_num
+   do j = 1, mo_num
      Trace_v_xc(istate) += (potential_x_alpha_mo(j,i,istate) + potential_c_alpha_mo(j,i,istate)) * one_body_dm_mo_alpha_for_dft(j,i,istate) 
      Trace_v_xc(istate) += (potential_x_beta_mo(j,i,istate)  + potential_c_beta_mo(j,i,istate) ) * one_body_dm_mo_beta_for_dft(j,i,istate)
      dm = one_body_dm_mo_alpha_for_dft(j,i,istate) + one_body_dm_mo_beta_for_dft(j,i,istate)

src/dft_utils_one_e/sr_coulomb.irp.f

@@ -1,4 +1,4 @@
- BEGIN_PROVIDER [double precision, short_range_Hartree_operator, (mo_tot_num,mo_tot_num,N_states)]
+ BEGIN_PROVIDER [double precision, short_range_Hartree_operator, (mo_num,mo_num,N_states)]
 &BEGIN_PROVIDER [double precision, short_range_Hartree, (N_states)]
  implicit none
  BEGIN_DOC
@@ -11,17 +11,17 @@
  integer :: i,j,k,l,m,n,istate
  double precision :: get_mo_bielec_integral,get_mo_bielec_integral_erf
  double precision :: integral, integral_erf, contrib
- double precision :: integrals_array(mo_tot_num,mo_tot_num),integrals_erf_array(mo_tot_num,mo_tot_num)
+ double precision :: integrals_array(mo_num,mo_num),integrals_erf_array(mo_num,mo_num)
  short_range_Hartree_operator = 0.d0
  short_range_Hartree = 0.d0
- do i = 1, mo_tot_num
-  do j = 1, mo_tot_num
+ do i = 1, mo_num
+  do j = 1, mo_num
    if(dabs(one_body_dm_average_mo_for_dft(j,i)).le.1.d-12)cycle
-   call get_mo_bielec_integrals_i1j1(i,j,mo_tot_num,integrals_array,mo_integrals_map)
-   call get_mo_bielec_integrals_erf_i1j1(i,j,mo_tot_num,integrals_erf_array,mo_integrals_erf_map)
+   call get_mo_bielec_integrals_i1j1(i,j,mo_num,integrals_array,mo_integrals_map)
+   call get_mo_bielec_integrals_erf_i1j1(i,j,mo_num,integrals_erf_array,mo_integrals_erf_map)
    do istate = 1, N_states
-    do k = 1, mo_tot_num
-     do l = 1, mo_tot_num
+    do k = 1, mo_num
+     do l = 1, mo_num
       integral = integrals_array(l,k)
       integral_erf = integrals_erf_array(l,k)
       contrib = one_body_dm_mo_for_dft(i,j,istate) * (integral  - integral_erf)
@@ -37,8 +37,8 @@
 END_PROVIDER
 
 
- BEGIN_PROVIDER [double precision, effective_one_e_potential, (mo_tot_num, mo_tot_num,N_states)]
-&BEGIN_PROVIDER [double precision, effective_one_e_potential_without_kin, (mo_tot_num, mo_tot_num,N_states)]
+ BEGIN_PROVIDER [double precision, effective_one_e_potential, (mo_num, mo_num,N_states)]
+&BEGIN_PROVIDER [double precision, effective_one_e_potential_without_kin, (mo_num, mo_num,N_states)]
  implicit none
  integer :: i,j,istate
  effective_one_e_potential = 0.d0
@@ -52,8 +52,8 @@ END_PROVIDER
 ! shifted_effective_one_e_potential_without_kin = effective_one_e_potential_without_kin + shifting_constant on the diagonal
  END_DOC
  do istate = 1, N_states
-  do i = 1, mo_tot_num
-   do j = 1, mo_tot_num
+  do i = 1, mo_num
+   do j = 1, mo_num
     effective_one_e_potential(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_nucl_elec_integrals(i,j) + mo_kinetic_integrals(i,j)    & 
                                    + 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate)                               &
                                    +          potential_x_beta_mo(i,j,istate)  + potential_c_beta_mo(i,j,istate)   )

src/dressing/alpha_factory.irp.f

@@ -187,10 +187,10 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
   
 
   allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det))
-  allocate(banned(mo_tot_num, mo_tot_num,2), bannedOrb(mo_tot_num, 2))
-  allocate(counted(mo_tot_num, mo_tot_num), countedOrb(mo_tot_num, 2))
-  allocate (indexes(0:mo_tot_num, 0:mo_tot_num))
-  allocate (indexes_end(0:mo_tot_num, 0:mo_tot_num))
+  allocate(banned(mo_num, mo_num,2), bannedOrb(mo_num, 2))
+  allocate(counted(mo_num, mo_num), countedOrb(mo_num, 2))
+  allocate (indexes(0:mo_num, 0:mo_num))
+  allocate (indexes_end(0:mo_num, 0:mo_num))
   integer :: nb_count
   do s1=1,2
     do i1=N_holes(s1),1,-1   ! Generate low excitations first
@@ -322,7 +322,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
           h2 = hole_list(i2,s2)
           call apply_hole(pmask, s2,h2, mask, ok, N_int)
           banned = .false.
-          do j=1,mo_tot_num
+          do j=1,mo_num
             bannedOrb(j, 1) = .true.
             bannedOrb(j, 2) = .true.
           enddo
@@ -370,15 +370,15 @@ subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned,
   implicit none
 
   double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2) 
-  integer, intent(in) :: sp, indexes(0:mo_tot_num, 0:mo_tot_num), siz, iproc, i_gen
-  integer, intent(in) :: indexes_end(0:mo_tot_num, 0:mo_tot_num), rabuf(*)
-  logical, intent(in) :: bannedOrb(mo_tot_num,2), banned(mo_tot_num, mo_tot_num)
+  integer, intent(in) :: sp, indexes(0:mo_num, 0:mo_num), siz, iproc, i_gen
+  integer, intent(in) :: indexes_end(0:mo_num, 0:mo_num), rabuf(*)
+  logical, intent(in) :: bannedOrb(mo_num,2), banned(mo_num, mo_num)
   integer(bit_kind), intent(in) :: mask(N_int, 2)
   integer(bit_kind) :: alpha(N_int, 2)
   integer, allocatable :: labuf(:), abuf(:), iorder(:)
   logical :: ok
   integer :: i,j,k,s,st1,st2,st3,st4,t2
-  integer :: lindex(mo_tot_num,2), lindex_end(mo_tot_num, 2)
+  integer :: lindex(mo_num,2), lindex_end(mo_num, 2)
   integer :: s1, s2, stamo
   integer(bit_kind), allocatable :: det_minilist(:,:,:)
 
@@ -420,7 +420,7 @@ subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned,
     lindex_end(:,1) = indexes_end(1:, 0)-1
   end if
 
-  do i=1,mo_tot_num
+  do i=1,mo_num
   do j=1,2
     if(lindex(i,j) > 0 .and. lindex_end(i,j) > lindex(i,j)) then
       call isort(abuf(lindex(i,j)), iorder, lindex_end(i,j)-lindex(i,j)+1)
@@ -429,7 +429,7 @@ subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned,
   end do
 
  
-  do i=1,mo_tot_num
+  do i=1,mo_num
     if(bannedOrb(i,s1)) cycle
     if(lindex(i,s1) /= 0) then
       st2 = st1 + 1 + lindex_end(i,s1)-lindex(i,s1)
@@ -447,7 +447,7 @@ subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned,
       stamo = i+1
     end if
 
-    do j=stamo,mo_tot_num
+    do j=stamo,mo_num
       if(bannedOrb(j,s2) .or. banned(i,j)) cycle
       if(lindex(j,s2) /= 0) then
         k = lindex(j,s2)
@@ -498,8 +498,8 @@ subroutine create_indexes(countedGlob, countedOrb, counted, indexes, siz)
   use bitmasks
   implicit none
 
-  integer, intent(in) :: countedGlob, countedOrb(mo_tot_num,2), counted(mo_tot_num, mo_tot_num)
-  integer, intent(out) :: indexes(0:mo_tot_num, 0:mo_tot_num), siz
+  integer, intent(in) :: countedGlob, countedOrb(mo_num,2), counted(mo_num, mo_num)
+  integer, intent(out) :: indexes(0:mo_num, 0:mo_num), siz
   integer :: tmp, i, j
 
   indexes(0, 0) = countedGlob
@@ -509,8 +509,8 @@ subroutine create_indexes(countedGlob, countedOrb, counted, indexes, siz)
   
   siz = 1
 
-  do i=0, mo_tot_num
-  do j=0, mo_tot_num
+  do i=0, mo_num
+  do j=0, mo_num
     if(indexes(i,j) == 0) cycle
     tmp = indexes(i,j)
     indexes(i,j) = siz
@@ -529,8 +529,8 @@ subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob,
   integer, intent(in)            :: sp, i_gen, N_sel
   integer, intent(in)            :: interesting(0:N_sel)
   integer(bit_kind),intent(in)   :: mask(N_int, 2), det(N_int, 2, N_sel)
-  logical, intent(inout)         :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2)
-  integer, intent(inout)         :: countedGlob, countedOrb(mo_tot_num, 2), counted(mo_tot_num, mo_tot_num)
+  logical, intent(inout)         :: bannedOrb(mo_num, 2), banned(mo_num, mo_num, 2)
+  integer, intent(inout)         :: countedGlob, countedOrb(mo_num, 2), counted(mo_num, mo_num)
 
   
   integer                        :: i, s, ii, j, k, l, h(0:2,2), p(0:4,2), nt
@@ -568,7 +568,7 @@ subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob,
     
     if (interesting(i) == i_gen) then
       do s=1,2
-      do j=1,mo_tot_num
+      do j=1,mo_num
         if(bannedOrb(j, s)) then
           if(sp == 3 .and. s == 1) then
             banned(j, :, 1) = .true.
@@ -583,14 +583,14 @@ subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob,
       end do
 
       if(sp == 3) then
-        do j=1,mo_tot_num
-          do k=1,mo_tot_num
+        do j=1,mo_num
+          do k=1,mo_num
             banned(j,k,2) = banned(k,j,1)
           enddo
         enddo
       else
-        do k=1,mo_tot_num
-        do l=k+1,mo_tot_num
+        do k=1,mo_num
+        do l=k+1,mo_num
           banned(l,k,1) = banned(k,l,1)
         end do
         end do
@@ -625,10 +625,10 @@ subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob,
     end if
   end do
   
-  do i=1,mo_tot_num
+  do i=1,mo_num
     if(bannedOrb(i,1)) countedOrb(i,1) = 0
     if(bannedOrb(i,2)) countedOrb(i,2) = 0
-    do j=1,mo_tot_num
+    do j=1,mo_num
       if(banned(i,j,1)) counted(i,j) = 0
     end do
   end do
@@ -647,8 +647,8 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, indexes, ab
   integer, intent(in)            :: sp, i_gen, N_sel
   integer, intent(in)            :: interesting(0:N_sel)
   integer(bit_kind),intent(in)   :: mask(N_int, 2), det(N_int, 2, N_sel)
-  logical, intent(inout)         :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2)
-  integer, intent(inout)         :: indexes(0:mo_tot_num, 0:mo_tot_num)
+  logical, intent(inout)         :: bannedOrb(mo_num, 2), banned(mo_num, mo_num, 2)
+  integer, intent(inout)         :: indexes(0:mo_num, 0:mo_num)
   integer, intent(inout)         :: abuf(*)
   integer                        :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt, s
   integer(bit_kind)              :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
@@ -717,8 +717,8 @@ subroutine get_d2(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
   integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
   integer, intent(inout) :: abuf(*)
   integer, intent(in) :: i_gen
-  logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
-  integer, intent(inout) :: indexes(0:mo_tot_num, 0:mo_tot_num)
+  logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
+  integer, intent(inout) :: indexes(0:mo_num, 0:mo_num)
   integer, intent(in) :: h(0:2,2), p(0:4,2), sp
   
   !double precision, external :: get_phase_bi
@@ -845,11 +845,11 @@ subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
   integer(bit_kind), intent(in)  :: mask(N_int, 2), gen(N_int, 2)
   integer, intent(inout)         :: abuf(*)
   integer,intent(in)             :: i_gen
-  logical, intent(in)            :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
+  logical, intent(in)            :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
   integer(bit_kind)              :: det(N_int, 2)
-  integer, intent(inout)         :: indexes(0:mo_tot_num, 0:mo_tot_num)
+  integer, intent(inout)         :: indexes(0:mo_num, 0:mo_num)
   integer, intent(in)            :: h(0:2,2), p(0:4,2), sp
-  double precision               :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num)
+  double precision               :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
   !double precision, external     :: get_phase_bi
   double precision, external     :: mo_bielec_integral
   logical                        :: ok
@@ -865,7 +865,7 @@ subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
   integer :: phasemask(2,N_int*bit_kind_size)
   
   
-  allocate (lbanned(mo_tot_num, 2))
+  allocate (lbanned(mo_num, 2))
   lbanned = bannedOrb
     
   do i=1, p(0,1)
@@ -895,19 +895,19 @@ subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
       !  hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
       !  tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
       !end do
-      !do putj=hfix+1, mo_tot_num
+      !do putj=hfix+1, mo_num
       !  if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
       !  hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
       !  tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
       !end do
 
       if(ma == 1) then           
-        !mat(1:N_states,1:mo_tot_num,puti) += tmp_row(1:N_states,1:mo_tot_num)
+        !mat(1:N_states,1:mo_num,puti) += tmp_row(1:N_states,1:mo_num)
         abuf(indexes(0, puti)) = i_gen
         indexes(0, puti) += 1
         !countedOrb(puti, 2) -= 1
       else
-        !mat(1:N_states,puti,1:mo_tot_num) += tmp_row(1:N_states,1:mo_tot_num)
+        !mat(1:N_states,puti,1:mo_num) += tmp_row(1:N_states,1:mo_num)
         abuf(indexes(puti, 0)) = i_gen
         indexes(puti, 0) += 1
         !countedOrb(puti, 1) -= 1
@@ -918,7 +918,7 @@ subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
     !pfix = p(1,mi)
     !tmp_row = 0d0
     !tmp_row2 = 0d0
-    !do puti=1,mo_tot_num
+    !do puti=1,mo_num
     !  if(lbanned(puti,mi)) cycle
       !p1 fixed
     !  putj = p1
@@ -966,7 +966,7 @@ subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
         !  hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
         !  tmp_row(:,putj) += hij * coefs(:)
         !end do
-        !do putj=hfix+1,mo_tot_num
+        !do putj=hfix+1,mo_num
         !  if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
         !  hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
         !  tmp_row(:,putj) += hij * coefs(:)
@@ -991,7 +991,7 @@ subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
       p2 = p(2,ma)
       !tmp_row = 0d0
       !tmp_row2 = 0d0
-      !do puti=1,mo_tot_num
+      !do puti=1,mo_num
       !  if(lbanned(puti,ma)) cycle
       !  putj = p2
         !if(.not. banned(puti,putj,1)) then
@@ -1055,7 +1055,7 @@ subroutine past_d1(bannedOrb, p)
   use bitmasks
   implicit none
 
-  logical, intent(inout) :: bannedOrb(mo_tot_num, 2)
+  logical, intent(inout) :: bannedOrb(mo_num, 2)
   integer, intent(in) :: p(0:4, 2)
   integer :: i,s
 
@@ -1071,7 +1071,7 @@ subroutine past_d2(banned, p, sp)
   use bitmasks
   implicit none
 
-  logical, intent(inout) :: banned(mo_tot_num, mo_tot_num)
+  logical, intent(inout) :: banned(mo_num, mo_num)
   integer, intent(in) :: p(0:4, 2), sp
   integer :: i,j
 
@@ -1096,7 +1096,7 @@ subroutine count_d1(countedOrb, p)
   use bitmasks
   implicit none
 
-  integer, intent(inout) :: countedOrb(mo_tot_num, 2)
+  integer, intent(inout) :: countedOrb(mo_num, 2)
   integer, intent(in) :: p(0:4, 2)
   integer :: i,s
 
@@ -1112,7 +1112,7 @@ subroutine count_d2(counted, p, sp)
   use bitmasks
   implicit none
 
-  integer, intent(inout) :: counted(mo_tot_num, mo_tot_num)
+  integer, intent(inout) :: counted(mo_num, mo_num)
   integer, intent(in) :: p(0:4, 2), sp
   integer :: i,j
 
@@ -1140,7 +1140,7 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
   integer, intent(in) :: i_gen, N
   integer, intent(in) :: interesting(0:N)
   integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N)
-  logical, intent(inout) :: banned(mo_tot_num, mo_tot_num)
+  logical, intent(inout) :: banned(mo_num, mo_num)
   logical, intent(out) :: fullMatch