Merge branch 'dev-lct' of github.com:QuantumPackage/qp2 into dev-lct

INSTALL.rst

@@ -46,7 +46,7 @@ Requirements
 - `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
 - |OCaml| compiler with |OPAM| package manager 
 - `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
-- `libcap https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git`_ : POSIX capabilities required by Bubblewrap
+- `libcap <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : POSIX capabilities required by Bubblewrap
 - |Ninja| : a parallel build system
 
 

bin/qp_tunnel

@@ -1,71 +0,0 @@
-#!/usr/bin/env python2
-
-
-"""
-Creates an ssh tunnel for using slaves on another network.
-Launch a server on the front-end node of the cluster on which the master
-process runs. Then start a client ont the front-end node of the distant
-cluster.
-
-Usage:
-      qp_tunnel server EZFIO_DIR
-      qp_tunnel client <address> EZFIO_DIR
-
-Options:
-    -h --help
-
-"""
-
-import os
-import sys
-import zmq
-
-try:
-    import qp_path
-except ImportError:
-    print "source .quantum_package.rc"
-    raise
-
-from docopt import docopt
-from ezfio import ezfio
-
-
-def get_address(filename):
-  with open(os.path.join(filename,'work','qp_run_address'),'r') as f:
-    a = f.readlines()[0].strip()
-  return a
-
-
-def set_address(filename,address):
-  with open(os.path.join(filename,'work','qp_run_address'),'r') as f:
-    backup = f.readlines()
-
-  with open(os.path.join(filename,'work','qp_run_address'),'w') as f:
-    f.write('\n'.join([address]+backup))
-
-
-def main_server(arguments,filename):
-    destination = get_address(filename)
-    print destination
-
-
-def main_client(arguments,filename):
-    destination = arguments["<address>"]
-    print destination
-
-
-def main(arguments):
-    """Main function"""
-
-    print arguments
-    filename = arguments["EZFIO_DIR"]
-
-    if arguments["server"]:
-        return main_server(arguments, filename)
-    if arguments["client"]:
-        return main_client(arguments, filename)
-
-    
-if __name__ == '__main__':
-    ARGUMENTS = docopt(__doc__)
-    main(ARGUMENTS)

docs/source/modules/ao_two_e_erf_ints.rst

@@ -176,6 +176,7 @@ Providers
        * :c:data:`ao_num`
        * :c:data:`ao_power`
        * :c:data:`ao_prim_num`
+       * :c:data:`mu_erf`
        * :c:data:`n_pt_max_integrals`
        * :c:data:`nucl_coord`
 
@@ -214,6 +215,7 @@ Providers
        * :c:data:`ao_prim_num`
        * :c:data:`ezfio_filename`
        * :c:data:`io_ao_two_e_integrals_erf`
+       * :c:data:`mu_erf`
        * :c:data:`n_pt_max_integrals`
        * :c:data:`nproc`
        * :c:data:`nucl_coord`
@@ -290,6 +292,7 @@ Subroutines / functions
        * :c:data:`ao_power`
        * :c:data:`ao_expo_ordered_transp`
        * :c:data:`ao_prim_num`
+       * :c:data:`mu_erf`
        * :c:data:`ao_nucl`
        * :c:data:`nucl_coord`
 

docs/source/modules/ao_two_e_ints.rst

@@ -1016,6 +1016,70 @@ Subroutines / functions
        * :c:func:`two_e_integrals_index`
 
  
+.. c:function:: get_ao_two_e_integrals_non_zero_jl:
+
+
+    File : :file:`ao_two_e_ints/map_integrals.irp.f`
+
+    .. code:: fortran
+
+        subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out_val_index,non_zero_int)
+
+
+    Gets multiple AO bi-electronic integral from the AO map .
+    All non-zero i are retrieved for j,k,l fixed.
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_integrals_map`
+       * :c:data:`ao_overlap_abs`
+       * :c:data:`ao_two_e_integral_schwartz`
+       * :c:data:`ao_two_e_integrals_in_map`
+
+    Calls:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`map_get`
+       * :c:func:`two_e_integrals_index`
+
+ 
+.. c:function:: get_ao_two_e_integrals_non_zero_jl_from_list:
+
+
+    File : :file:`ao_two_e_ints/map_integrals.irp.f`
+
+    .. code:: fortran
+
+        subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,sze_max,out_val,out_val_index,non_zero_int)
+
+
+    Gets multiple AO two-electron integrals from the AO map .
+    All non-zero i are retrieved for j,k,l fixed.
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_integrals_map`
+       * :c:data:`ao_overlap_abs`
+       * :c:data:`ao_two_e_integral_schwartz`
+       * :c:data:`ao_two_e_integrals_in_map`
+
+    Calls:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`map_get`
+       * :c:func:`two_e_integrals_index`
+
+ 
 .. c:function:: give_polynom_mult_center_x:
 
 
@@ -1243,6 +1307,8 @@ Subroutines / functions
        * :c:func:`get_ao_two_e_integral_erf`
        * :c:func:`get_ao_two_e_integrals_erf_non_zero`
        * :c:func:`get_ao_two_e_integrals_non_zero`
+       * :c:func:`get_ao_two_e_integrals_non_zero_jl`
+       * :c:func:`get_ao_two_e_integrals_non_zero_jl_from_list`
        * :c:func:`get_mo_two_e_integral_erf`
        * :c:func:`get_mo_two_e_integrals_coulomb_ii`
        * :c:func:`get_mo_two_e_integrals_erf`

docs/source/modules/becke_numerical_grid.rst

@@ -93,6 +93,12 @@ EZFIO parameters
     Total number of grid points
  
  
+.. option:: thresh_grid
+ 
+    threshold on the weight of a given grid point
+ 
+    Default: 1.e-20
+ 
  
 Providers 
 --------- 
@@ -210,6 +216,7 @@ Providers
        * :c:data:`n_points_final_grid`
        * :c:data:`n_points_radial_grid`
        * :c:data:`nucl_num`
+       * :c:data:`thresh_grid`
 
     Needed by:
 
@@ -244,6 +251,40 @@ Providers
        * :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
 
  
+.. c:var:: final_grid_points_per_atom
+
+
+    File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: final_grid_points_per_atom	(3,n_pts_max_per_atom,nucl_num)
+        double precision, allocatable	:: final_weight_at_r_vector_per_atom	(n_pts_max_per_atom,nucl_num)
+        integer, allocatable	:: index_final_points_per_atom	(3,n_pts_max_per_atom,nucl_num)
+        integer, allocatable	:: index_final_points_per_atom_reverse	(n_points_integration_angular,n_points_radial_grid,nucl_num)
+
+
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r`
+       * :c:data:`grid_points_per_atom`
+       * :c:data:`n_points_radial_grid`
+       * :c:data:`n_pts_per_atom`
+       * :c:data:`nucl_num`
+       * :c:data:`thresh_grid`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`aos_in_r_array_per_atom`
+
+ 
 .. c:var:: final_weight_at_r
 
 
@@ -263,10 +304,10 @@ Providers
 
        * :c:data:`alpha_knowles`
        * :c:data:`angular_quadrature_points`
+       * :c:data:`grid_atomic_number`
        * :c:data:`grid_points_radial`
        * :c:data:`m_knowles`
        * :c:data:`n_points_radial_grid`
-       * :c:data:`nucl_charge`
        * :c:data:`nucl_num`
        * :c:data:`weight_at_r`
 
@@ -276,6 +317,9 @@ Providers
        :columns: 3
 
        * :c:data:`final_grid_points`
+       * :c:data:`final_grid_points_per_atom`
+       * :c:data:`n_points_final_grid`
+       * :c:data:`n_pts_per_atom`
 
  
 .. c:var:: final_weight_at_r_vector
@@ -309,6 +353,7 @@ Providers
        * :c:data:`n_points_final_grid`
        * :c:data:`n_points_radial_grid`
        * :c:data:`nucl_num`
+       * :c:data:`thresh_grid`
 
     Needed by:
 
@@ -343,6 +388,69 @@ Providers
        * :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
 
  
+.. c:var:: final_weight_at_r_vector_per_atom
+
+
+    File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: final_grid_points_per_atom	(3,n_pts_max_per_atom,nucl_num)
+        double precision, allocatable	:: final_weight_at_r_vector_per_atom	(n_pts_max_per_atom,nucl_num)
+        integer, allocatable	:: index_final_points_per_atom	(3,n_pts_max_per_atom,nucl_num)
+        integer, allocatable	:: index_final_points_per_atom_reverse	(n_points_integration_angular,n_points_radial_grid,nucl_num)
+
+
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r`
+       * :c:data:`grid_points_per_atom`
+       * :c:data:`n_points_radial_grid`
+       * :c:data:`n_pts_per_atom`
+       * :c:data:`nucl_num`
+       * :c:data:`thresh_grid`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`aos_in_r_array_per_atom`
+
+ 
+.. c:var:: grid_atomic_number
+
+
+    File : :file:`becke_numerical_grid/atomic_number.irp.f`
+
+    .. code:: fortran
+
+        integer, allocatable	:: grid_atomic_number	(nucl_num)
+
+
+    Atomic number used to adjust the grid
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`nucl_charge`
+       * :c:data:`nucl_num`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r`
+       * :c:data:`grid_points_per_atom`
+
+ 
 .. c:var:: grid_points_per_atom
 
 
@@ -362,10 +470,10 @@ Providers
 
        * :c:data:`alpha_knowles`
        * :c:data:`angular_quadrature_points`
+       * :c:data:`grid_atomic_number`
        * :c:data:`grid_points_radial`
        * :c:data:`m_knowles`
        * :c:data:`n_points_radial_grid`
-       * :c:data:`nucl_charge`
        * :c:data:`nucl_coord`
        * :c:data:`nucl_num`
 
@@ -375,6 +483,7 @@ Providers
        :columns: 3
 
        * :c:data:`final_grid_points`
+       * :c:data:`final_grid_points_per_atom`
        * :c:data:`one_e_dm_alpha_in_r`
        * :c:data:`weight_at_r`
 
@@ -439,6 +548,7 @@ Providers
        * :c:data:`n_points_final_grid`
        * :c:data:`n_points_radial_grid`
        * :c:data:`nucl_num`
+       * :c:data:`thresh_grid`
 
     Needed by:
 
@@ -473,6 +583,74 @@ Providers
        * :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
 
  
+.. c:var:: index_final_points_per_atom
+
+
+    File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: final_grid_points_per_atom	(3,n_pts_max_per_atom,nucl_num)
+        double precision, allocatable	:: final_weight_at_r_vector_per_atom	(n_pts_max_per_atom,nucl_num)
+        integer, allocatable	:: index_final_points_per_atom	(3,n_pts_max_per_atom,nucl_num)
+        integer, allocatable	:: index_final_points_per_atom_reverse	(n_points_integration_angular,n_points_radial_grid,nucl_num)
+
+
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r`
+       * :c:data:`grid_points_per_atom`
+       * :c:data:`n_points_radial_grid`
+       * :c:data:`n_pts_per_atom`
+       * :c:data:`nucl_num`
+       * :c:data:`thresh_grid`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`aos_in_r_array_per_atom`
+
+ 
+.. c:var:: index_final_points_per_atom_reverse
+
+
+    File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: final_grid_points_per_atom	(3,n_pts_max_per_atom,nucl_num)
+        double precision, allocatable	:: final_weight_at_r_vector_per_atom	(n_pts_max_per_atom,nucl_num)
+        integer, allocatable	:: index_final_points_per_atom	(3,n_pts_max_per_atom,nucl_num)
+        integer, allocatable	:: index_final_points_per_atom_reverse	(n_points_integration_angular,n_points_radial_grid,nucl_num)
+
+
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r`
+       * :c:data:`grid_points_per_atom`
+       * :c:data:`n_points_radial_grid`
+       * :c:data:`n_pts_per_atom`
+       * :c:data:`nucl_num`
+       * :c:data:`thresh_grid`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`aos_in_r_array_per_atom`
+
+ 
 .. c:var:: index_final_points_reverse
 
 
@@ -504,6 +682,7 @@ Providers
        * :c:data:`n_points_final_grid`
        * :c:data:`n_points_radial_grid`
        * :c:data:`nucl_num`
+       * :c:data:`thresh_grid`
 
     Needed by:
 
@@ -576,8 +755,10 @@ Providers
     .. hlist::
        :columns: 3
 
+       * :c:data:`final_weight_at_r`
        * :c:data:`n_points_radial_grid`
        * :c:data:`nucl_num`
+       * :c:data:`thresh_grid`
 
     Needed by:
 
@@ -681,11 +862,13 @@ Providers
 
        * :c:data:`angular_quadrature_points`
        * :c:data:`final_grid_points`
+       * :c:data:`final_grid_points_per_atom`
        * :c:data:`final_weight_at_r`
        * :c:data:`grid_points_per_atom`
        * :c:data:`grid_points_radial`
        * :c:data:`n_points_final_grid`
        * :c:data:`n_points_grid_per_atom`
+       * :c:data:`n_pts_per_atom`
        * :c:data:`one_e_dm_alpha_in_r`
        * :c:data:`weight_at_r`
 
@@ -721,15 +904,81 @@ Providers
 
        * :c:data:`angular_quadrature_points`
        * :c:data:`final_grid_points`
+       * :c:data:`final_grid_points_per_atom`
        * :c:data:`final_weight_at_r`
        * :c:data:`grid_points_per_atom`
        * :c:data:`grid_points_radial`
        * :c:data:`n_points_final_grid`
        * :c:data:`n_points_grid_per_atom`
+       * :c:data:`n_pts_per_atom`
        * :c:data:`one_e_dm_alpha_in_r`
        * :c:data:`weight_at_r`
 
  
+.. c:var:: n_pts_max_per_atom
+
+
+    File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
+
+    .. code:: fortran
+
+        integer, allocatable	:: n_pts_per_atom	(nucl_num)
+        integer	:: n_pts_max_per_atom	
+
+
+    Number of points which are non zero
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r`
+       * :c:data:`n_points_radial_grid`
+       * :c:data:`nucl_num`
+       * :c:data:`thresh_grid`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`aos_in_r_array_per_atom`
+       * :c:data:`final_grid_points_per_atom`
+
+ 
+.. c:var:: n_pts_per_atom
+
+
+    File : :file:`becke_numerical_grid/grid_becke_per_atom.irp.f`
+
+    .. code:: fortran
+
+        integer, allocatable	:: n_pts_per_atom	(nucl_num)
+        integer	:: n_pts_max_per_atom	
+
+
+    Number of points which are non zero
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r`
+       * :c:data:`n_points_radial_grid`
+       * :c:data:`nucl_num`
+       * :c:data:`thresh_grid`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`aos_in_r_array_per_atom`
+       * :c:data:`final_grid_points_per_atom`
+
+ 
 .. c:var:: weight_at_r
 
 
@@ -754,7 +1003,6 @@ Providers
 
        * :c:data:`grid_points_per_atom`
        * :c:data:`n_points_radial_grid`
-       * :c:data:`nucl_charge`
        * :c:data:`nucl_coord_transp`
        * :c:data:`nucl_dist_inv`
        * :c:data:`nucl_num`
@@ -824,7 +1072,6 @@ Subroutines / functions
        * :c:data:`nucl_dist_inv`
        * :c:data:`slater_bragg_type_inter_distance_ua`
        * :c:data:`nucl_coord_transp`
-       * :c:data:`nucl_charge`
        * :c:data:`nucl_num`
 
  

docs/source/modules/cipsi.rst

@@ -727,9 +727,40 @@ Providers
        * :c:data:`c0_weight`
        * :c:data:`n_states`
        * :c:data:`pt2_match_weight`
+       * :c:data:`state_average_weight`
+       * :c:data:`variance_match_weight`
+       * :c:data:`weight_selection`
 
 
  
+.. c:var:: variance_match_weight
+
+
+    File : :file:`cipsi/selection.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: variance_match_weight	(N_states)
+
+
+    Weights adjusted along the selection to make the variances
+    of each state coincide.
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`n_states`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`selection_weight`
+
+ 
  
 Subroutines / functions 
 ----------------------- 
@@ -879,6 +910,7 @@ Subroutines / functions
        * :c:data:`selection_weight`
        * :c:data:`mo_num`
        * :c:data:`n_states`
+       * :c:data:`weight_selection`
        * :c:data:`n_int`
        * :c:data:`psi_det_hii`
        * :c:data:`do_only_1h1p`
@@ -1181,6 +1213,7 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`generators_bitmask`
+       * :c:data:`selection_weight`
        * :c:data:`pt2_stoch_istate`
        * :c:data:`psi_selectors`
        * :c:data:`psi_det`
@@ -1203,6 +1236,7 @@ Subroutines / functions
        * :c:data:`n_det_generators`
        * :c:data:`psi_det_generators`
        * :c:data:`n_int`
+       * :c:data:`pseudo_sym`
        * :c:data:`psi_det_generators`
 
     Called by:
@@ -1551,12 +1585,14 @@ Subroutines / functions
        * :c:data:`correlation_energy_ratio_max`
        * :c:data:`n_iter`
        * :c:data:`psi_energy_with_nucl_rep`
+       * :c:data:`selection_factor`
        * :c:data:`psi_occ_pattern`
        * :c:data:`n_det_max`
        * :c:data:`n_states`
        * :c:data:`h_apply_buffer_allocated`
        * :c:data:`n_det`
        * :c:data:`s2_eig`
+       * :c:data:`variance_max`
        * :c:data:`do_pt2`
        * :c:data:`psi_energy`
        * :c:data:`pt2_relative_error`
@@ -1619,6 +1655,7 @@ Subroutines / functions
        * :c:data:`pt2_stoch_istate`
        * :c:data:`state_average_weight`
        * :c:data:`threshold_generators`
+       * :c:data:`variance_match_weight`
 
  
 .. c:function:: run_pt2_slave:
@@ -1776,16 +1813,18 @@ Subroutines / functions
        * :c:data:`psi_bilinear_matrix_values`
        * :c:data:`psi_bilinear_matrix_transp_values`
        * :c:data:`mo_num`
+       * :c:data:`psi_det_sorted`
        * :c:data:`psi_bilinear_matrix_transp_rows_loc`
        * :c:data:`n_states`
        * :c:data:`pt2_f`
-       * :c:data:`psi_bilinear_matrix_values`
        * :c:data:`elec_alpha_num`
+       * :c:data:`psi_bilinear_matrix_values`
+       * :c:data:`weight_selection`
        * :c:data:`psi_bilinear_matrix_transp_values`
        * :c:data:`n_int`
        * :c:data:`psi_det_alpha_unique`
        * :c:data:`psi_det_sorted`
-       * :c:data:`psi_det_sorted`
+       * :c:data:`pseudo_sym`
        * :c:data:`psi_bilinear_matrix_columns_loc`
        * :c:data:`psi_selectors_coef_transp`
 
@@ -1859,6 +1898,7 @@ Subroutines / functions
        * :c:data:`pt2_e0_denominator`
        * :c:data:`pt2_stoch_istate`
        * :c:data:`read_wf`
+       * :c:data:`selection_weight`
        * :c:data:`state_average_weight`
        * :c:data:`threshold_generators`
 
@@ -1879,6 +1919,7 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
+       * :c:data:`selection_weight`
        * :c:data:`pt2_stoch_istate`
        * :c:data:`psi_det`
        * :c:data:`zmq_state`
@@ -1935,6 +1976,7 @@ Subroutines / functions
 
        * :c:data:`pt2_e0_denominator`
        * :c:data:`pt2_stoch_istate`
+       * :c:data:`selection_weight`
        * :c:data:`state_average_weight`
        * :c:data:`threshold_generators`
 
@@ -1959,6 +2001,7 @@ Subroutines / functions
        * :c:data:`correlation_energy_ratio_max`
        * :c:data:`n_iter`
        * :c:data:`psi_energy_with_nucl_rep`
+       * :c:data:`selection_factor`
        * :c:data:`psi_occ_pattern`
        * :c:data:`pt2_max`
        * :c:data:`n_det_max`
@@ -2028,6 +2071,7 @@ Subroutines / functions
        * :c:data:`pt2_stoch_istate`
        * :c:data:`state_average_weight`
        * :c:data:`threshold_generators`
+       * :c:data:`variance_match_weight`
 
  
 .. c:function:: select_connected:
@@ -2351,6 +2395,43 @@ Subroutines / functions
        * :c:func:`check_mem`
 
  
+.. c:function:: update_pt2_and_variance_weights:
+
+
+    File : :file:`cipsi/selection.irp.f`
+
+    .. code:: fortran
+
+        subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
+
+
+    Updates the rPT2- and Variance- matching weights.
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`pt2_match_weight`
+       * :c:data:`variance_match_weight`
+
+    Called by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`zmq_pt2`
+       * :c:func:`zmq_selection`
+
+    Touches:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`pt2_match_weight`
+       * :c:data:`variance_match_weight`
+
+ 
 .. c:function:: zmq_pt2:
 
 
@@ -2368,6 +2449,7 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`psi_det_sorted`
+       * :c:data:`selection_weight`
        * :c:data:`pt2_stoch_istate`
        * :c:data:`psi_selectors`
        * :c:data:`psi_bilinear_matrix_values`
@@ -2378,7 +2460,7 @@ Subroutines / functions
        * :c:data:`state_average_weight`
        * :c:data:`n_det`
        * :c:data:`s2_eig`
-       * :c:data:`pt2_match_weight`
+       * :c:data:`psi_det_sorted`
        * :c:data:`pt2_j`
        * :c:data:`mo_two_e_integrals_in_map`
        * :c:data:`psi_bilinear_matrix_transp_values`
@@ -2396,7 +2478,7 @@ Subroutines / functions
        * :c:data:`threshold_generators`
        * :c:data:`psi_det_beta_unique`
        * :c:data:`det_to_occ_pattern`
-       * :c:data:`psi_det_sorted`
+       * :c:data:`global_selection_buffer`
        * :c:data:`psi_bilinear_matrix_transp_rows_loc`
        * :c:data:`n_states`
        * :c:data:`pt2_f`
@@ -2405,7 +2487,7 @@ Subroutines / functions
        * :c:data:`n_int`
        * :c:data:`psi_det_hii`
        * :c:data:`pt2_j`
-       * :c:data:`global_selection_buffer`
+       * :c:data:`pseudo_sym`
        * :c:data:`pt2_w`
        * :c:data:`pt2_u`
 
@@ -2434,6 +2516,7 @@ Subroutines / functions
        * :c:func:`pt2_slave_inproc`
        * :c:func:`remove_duplicates_in_selection_buffer`
        * :c:func:`resident_memory`
+       * :c:func:`update_pt2_and_variance_weights`
        * :c:func:`write_double`
        * :c:func:`write_int`
        * :c:func:`zmq_selection`
@@ -2453,6 +2536,7 @@ Subroutines / functions
        * :c:data:`pt2_match_weight`
        * :c:data:`pt2_stoch_istate`
        * :c:data:`state_average_weight`
+       * :c:data:`variance_match_weight`
 
  
 .. c:function:: zmq_selection:
@@ -2472,12 +2556,12 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`psi_det_sorted`
+       * :c:data:`selection_weight`
        * :c:data:`psi_selectors`
        * :c:data:`psi_bilinear_matrix_values`
        * :c:data:`n_det`
        * :c:data:`psi_bilinear_matrix_columns_loc`
        * :c:data:`n_det_selectors`
-       * :c:data:`psi_bilinear_matrix_transp_values`
        * :c:data:`psi_det_alpha_unique`
        * :c:data:`psi_bilinear_matrix_transp_values`
        * :c:data:`state_average_weight`
@@ -2493,8 +2577,9 @@ Subroutines / functions
        * :c:data:`n_states`
        * :c:data:`pt2_f`
        * :c:data:`n_det_generators`
-       * :c:data:`pt2_match_weight`
+       * :c:data:`psi_bilinear_matrix_transp_values`
        * :c:data:`n_int`
+       * :c:data:`pseudo_sym`
 
     Called by:
 
@@ -2519,6 +2604,7 @@ Subroutines / functions
        * :c:func:`save_wavefunction`
        * :c:func:`selection_collector`
        * :c:func:`selection_slave_inproc`
+       * :c:func:`update_pt2_and_variance_weights`
        * :c:func:`write_double`
 
     Touches:
@@ -2534,4 +2620,5 @@ Subroutines / functions
        * :c:data:`psi_det_size`
        * :c:data:`psi_det_sorted_bit`
        * :c:data:`pt2_match_weight`
+       * :c:data:`variance_match_weight`
 

docs/source/modules/davidson.rst

@@ -1756,6 +1756,40 @@ Subroutines / functions
        * :c:func:`i_wee_j_single`
 
  
+.. c:function:: print_energy_components:
+
+
+    File : :file:`davidson/print_e_components.irp.f`
+
+    .. code:: fortran
+
+        subroutine print_energy_components()
+
+
+    Prints the different components of the energy.
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`mo_integrals_n_e`
+       * :c:data:`n_states`
+       * :c:data:`mo_pseudo_integrals`
+       * :c:data:`mo_kinetic_integrals`
+       * :c:data:`mo_num`
+       * :c:data:`nuclear_repulsion`
+       * :c:data:`psi_energy`
+       * :c:data:`one_e_dm_mo_alpha`
+
+    Called by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`print_summary`
+
+ 
 .. c:function:: u_0_h_u_0:
 
 

docs/source/modules/determinants.rst

@@ -61,12 +61,18 @@ EZFIO parameters
  
     Default: True
  
-.. option:: used_weight
+.. option:: weight_one_e_dm
  
     Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
  
     Default: 1
  
+.. option:: weight_selection
+ 
+    Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching
+ 
+    Default: 2
+ 
 .. option:: threshold_generators
  
     Thresholds on generators (fraction of the square of the norm)
@@ -119,6 +125,12 @@ EZFIO parameters
     Weight of the states in state-average calculations.
  
  
+.. option:: selection_factor
+ 
+    f such that the number of determinants to add is f * N_det * sqrt(N_states)
+ 
+    Default: 1.
+ 
 .. option:: thresh_sym
  
     Thresholds to check if a determinant is connected with HF
@@ -3638,7 +3650,7 @@ Providers
 
        * :c:data:`c0_weight`
        * :c:data:`n_states`
-       * :c:data:`used_weight`
+       * :c:data:`weight_one_e_dm`
 
     Needed by:
 
@@ -3648,6 +3660,7 @@ Providers
        * :c:data:`det_alpha_norm`
        * :c:data:`one_e_dm_mo_alpha_average`
        * :c:data:`psi_average_norm_contrib`
+       * :c:data:`selection_weight`
 
  
 .. c:var:: weight_occ_pattern

docs/source/modules/dft_utils_in_r.rst

@@ -199,6 +199,70 @@ Providers
        * :c:data:`potential_xc_alpha_ao_sr_lda`
 
  
+.. c:var:: aos_in_r_array_per_atom
+
+
+    File : :file:`dft_utils_in_r/ao_in_r.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: aos_in_r_array_per_atom	(ao_num,n_pts_max_per_atom,nucl_num)
+        double precision, allocatable	:: aos_in_r_array_per_atom_transp	(n_pts_max_per_atom,ao_num,nucl_num)
+
+
+    aos_in_r_array_per_atom(i,j,k)        = value of the ith ao on the jth grid point attached on the kth atom
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
+       * :c:data:`ao_expo_ordered_transp_per_nucl`
+       * :c:data:`ao_num`
+       * :c:data:`ao_power_ordered_transp_per_nucl`
+       * :c:data:`ao_prim_num`
+       * :c:data:`final_grid_points_per_atom`
+       * :c:data:`n_pts_per_atom`
+       * :c:data:`nucl_aos_transposed`
+       * :c:data:`nucl_coord`
+       * :c:data:`nucl_n_aos`
+       * :c:data:`nucl_num`
+
+
+ 
+.. c:var:: aos_in_r_array_per_atom_transp
+
+
+    File : :file:`dft_utils_in_r/ao_in_r.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: aos_in_r_array_per_atom	(ao_num,n_pts_max_per_atom,nucl_num)
+        double precision, allocatable	:: aos_in_r_array_per_atom_transp	(n_pts_max_per_atom,ao_num,nucl_num)
+
+
+    aos_in_r_array_per_atom(i,j,k)        = value of the ith ao on the jth grid point attached on the kth atom
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
+       * :c:data:`ao_expo_ordered_transp_per_nucl`
+       * :c:data:`ao_num`
+       * :c:data:`ao_power_ordered_transp_per_nucl`
+       * :c:data:`ao_prim_num`
+       * :c:data:`final_grid_points_per_atom`
+       * :c:data:`n_pts_per_atom`
+       * :c:data:`nucl_aos_transposed`
+       * :c:data:`nucl_coord`
+       * :c:data:`nucl_n_aos`
+       * :c:data:`nucl_num`
+
+
+ 
 .. c:var:: aos_in_r_array_transp
 
 

docs/source/modules/ezfio_files.rst

@@ -146,6 +146,7 @@ Providers
        * :c:data:`read_wf`
        * :c:data:`s2_eig`
        * :c:data:`scf_algorithm`
+       * :c:data:`selection_factor`
        * :c:data:`state_following`
        * :c:data:`target_energy`
        * :c:data:`thresh_scf`
@@ -153,8 +154,9 @@ Providers
        * :c:data:`threshold_davidson`
        * :c:data:`threshold_diis`
        * :c:data:`threshold_generators`
-       * :c:data:`used_weight`
        * :c:data:`variance_max`
+       * :c:data:`weight_one_e_dm`
+       * :c:data:`weight_selection`
 
  
 .. c:var:: ezfio_work_dir
@@ -296,6 +298,7 @@ Providers
        * :c:data:`read_wf`
        * :c:data:`s2_eig`
        * :c:data:`scf_algorithm`
+       * :c:data:`selection_factor`
        * :c:data:`state_following`
        * :c:data:`target_energy`
        * :c:data:`thresh_scf`
@@ -303,8 +306,9 @@ Providers
        * :c:data:`threshold_davidson`
        * :c:data:`threshold_diis`
        * :c:data:`threshold_generators`
-       * :c:data:`used_weight`
        * :c:data:`variance_max`
+       * :c:data:`weight_one_e_dm`
+       * :c:data:`weight_selection`
 
  
 .. c:var:: output_wall_time_0
@@ -411,6 +415,7 @@ Providers
        * :c:data:`read_wf`
        * :c:data:`s2_eig`
        * :c:data:`scf_algorithm`
+       * :c:data:`selection_factor`
        * :c:data:`state_following`
        * :c:data:`target_energy`
        * :c:data:`thresh_scf`
@@ -418,8 +423,9 @@ Providers
        * :c:data:`threshold_davidson`
        * :c:data:`threshold_diis`
        * :c:data:`threshold_generators`
-       * :c:data:`used_weight`
        * :c:data:`variance_max`
+       * :c:data:`weight_one_e_dm`
+       * :c:data:`weight_selection`
 
  
 .. c:var:: qp_kill_filename
@@ -764,6 +770,7 @@ Subroutines / functions
        * :c:func:`roothaan_hall_scf`
        * :c:data:`s2_eig`
        * :c:data:`scf_algorithm`
+       * :c:data:`selection_factor`
        * :c:data:`state_following`
        * :c:data:`target_energy`
        * :c:data:`thresh_scf`
@@ -771,8 +778,9 @@ Subroutines / functions
        * :c:data:`threshold_davidson`
        * :c:data:`threshold_diis`
        * :c:data:`threshold_generators`
-       * :c:data:`used_weight`
        * :c:data:`variance_max`
+       * :c:data:`weight_one_e_dm`
+       * :c:data:`weight_selection`
 
     Calls:
 

docs/source/modules/iterations.rst

@@ -160,6 +160,13 @@ Subroutines / functions
        * :c:func:`run_cipsi`
        * :c:func:`run_stochastic_cipsi`
 
+    Calls:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`print_energy_components`
+
  
 .. c:function:: save_iterations:
 

docs/source/modules/mpi.rst

@@ -174,6 +174,7 @@ Providers
        * :c:data:`read_wf`
        * :c:data:`s2_eig`
        * :c:data:`scf_algorithm`
+       * :c:data:`selection_factor`
        * :c:data:`state_following`
        * :c:data:`target_energy`
        * :c:data:`thresh_scf`
@@ -181,8 +182,9 @@ Providers
        * :c:data:`threshold_davidson`
        * :c:data:`threshold_diis`
        * :c:data:`threshold_generators`
-       * :c:data:`used_weight`
        * :c:data:`variance_max`
+       * :c:data:`weight_one_e_dm`
+       * :c:data:`weight_selection`
 
  
 .. c:var:: mpi_rank

docs/source/programmers_guide/index_providers.rst

@@ -103,6 +103,8 @@ Index of Providers
     * :c:data:`aos_grad_in_r_array_transp` 
     * :c:data:`aos_grad_in_r_array_transp_xyz` 
     * :c:data:`aos_in_r_array` 
+    * :c:data:`aos_in_r_array_per_atom` 
+    * :c:data:`aos_in_r_array_per_atom_transp` 
     * :c:data:`aos_in_r_array_transp` 
     * :c:data:`aos_lapl_in_r_array` 
     * :c:data:`aos_lapl_in_r_array_transp` 
@@ -251,8 +253,10 @@ Index of Providers
     * :c:data:`fact_inv` 
     * :c:data:`file_lock` 
     * :c:data:`final_grid_points` 
+    * :c:data:`final_grid_points_per_atom` 
     * :c:data:`final_weight_at_r` 
     * :c:data:`final_weight_at_r_vector` 
+    * :c:data:`final_weight_at_r_vector_per_atom` 
     * :c:data:`fock_matrix_alpha_no_xc_ao` 
     * :c:data:`fock_matrix_ao` 
     * :c:data:`fock_matrix_ao_alpha` 
@@ -282,6 +286,7 @@ Index of Providers
     * :c:data:`give_polynomial_mult_center_one_e_erf_opt` 
     * :c:data:`global_selection_buffer` 
     * :c:data:`global_selection_buffer_lock` 
+    * :c:data:`grid_atomic_number` 
     * :c:data:`grid_points_per_atom` 
     * :c:data:`grid_points_radial` 
     * :c:data:`grid_type_sgn` 
@@ -313,6 +318,8 @@ Index of Providers
     * :c:data:`inact_bitmask` 
     * :c:data:`inact_virt_bitmask` 
     * :c:data:`index_final_points` 
+    * :c:data:`index_final_points_per_atom` 
+    * :c:data:`index_final_points_per_atom_reverse` 
     * :c:data:`index_final_points_reverse` 
     * :c:data:`index_holes_bitmask` 
     * :c:data:`index_particl_bitmask` 
@@ -460,6 +467,8 @@ Index of Providers
     * :c:data:`n_points_radial_grid` 
     * :c:data:`n_pt_max_i_x` 
     * :c:data:`n_pt_max_integrals` 
+    * :c:data:`n_pts_max_per_atom` 
+    * :c:data:`n_pts_per_atom` 
     * :c:data:`n_single_exc_bitmasks` 
     * :c:data:`n_states` 
     * :c:data:`n_states_diag` 
@@ -754,6 +763,7 @@ Index of Providers
     * :c:data:`selection_criterion` 
     * :c:data:`selection_criterion_factor` 
     * :c:data:`selection_criterion_min` 
+    * :c:data:`selection_factor` 
     * :c:data:`selection_weight` 
     * :c:data:`short_range_hartree` 
     * :c:data:`short_range_hartree_operator` 
@@ -775,6 +785,7 @@ Index of Providers
     * :c:data:`state_following` 
     * :c:data:`target_energy` 
     * :c:data:`theta_angular_integration_lebedev` 
+    * :c:data:`thresh_grid` 
     * :c:data:`thresh_scf` 
     * :c:data:`thresh_sym` 
     * :c:data:`threshold_davidson` 
@@ -792,11 +803,14 @@ Index of Providers
     * :c:data:`unpaired_alpha_electrons` 
     * :c:data:`used_weight` 
     * :c:data:`var_pt2_ratio` 
+    * :c:data:`variance_match_weight` 
     * :c:data:`variance_max` 
     * :c:data:`virt_bitmask` 
     * :c:data:`virt_bitmask_4` 
     * :c:data:`weight_at_r` 
     * :c:data:`weight_occ_pattern` 
+    * :c:data:`weight_one_e_dm` 
+    * :c:data:`weight_selection` 
     * :c:data:`weights_angular_integration_lebedev` 
     * :c:data:`weights_angular_points` 
     * :c:data:`write_ao_integrals_e_n` 
@@ -1033,6 +1047,8 @@ Index of Subroutines/Functions
     * :c:func:`get_ao_two_e_integrals_erf` 
     * :c:func:`get_ao_two_e_integrals_erf_non_zero` 
     * :c:func:`get_ao_two_e_integrals_non_zero` 
+    * :c:func:`get_ao_two_e_integrals_non_zero_jl` 
+    * :c:func:`get_ao_two_e_integrals_non_zero_jl_from_list` 
     * :c:func:`get_d0` 
     * :c:func:`get_d1` 
     * :c:func:`get_d2` 
@@ -1280,6 +1296,7 @@ Index of Subroutines/Functions
     * :c:func:`print_ci_vectors` 
     * :c:func:`print_det` 
     * :c:func:`print_e_conv` 
+    * :c:func:`print_energy_components` 
     * :c:func:`print_extrapolated_energy` 
     * :c:func:`print_generators_bitmasks_holes` 
     * :c:func:`print_generators_bitmasks_holes_for_one_generator` 
@@ -1418,6 +1435,7 @@ Index of Subroutines/Functions
     * :c:func:`u_0_s2_u_0` 
     * :c:func:`u_dot_u` 
     * :c:func:`u_dot_v` 
+    * :c:func:`update_pt2_and_variance_weights` 
     * :c:func:`v_e_n` 
     * :c:func:`v_grad_rho_oc_to_v_grad_rho_ab` 
     * :c:func:`v_phi` 

docs/source/programs/fci.rst

@@ -89,5 +89,7 @@ fci
     * :c:data:`pt2_match_weight` 
     * :c:data:`pt2_stoch_istate` 
     * :c:data:`read_wf` 
+    * :c:data:`selection_weight` 
     * :c:data:`state_average_weight` 
     * :c:data:`threshold_generators` 
+    * :c:data:`variance_match_weight` 

docs/source/programs/pt2.rst

@@ -55,5 +55,6 @@ pt2
     * :c:data:`pt2_e0_denominator` 
     * :c:data:`pt2_stoch_istate` 
     * :c:data:`read_wf` 
+    * :c:data:`selection_weight` 
     * :c:data:`state_average_weight` 
     * :c:data:`threshold_generators` 

docs/source/programs/rotate_mos.rst

@@ -0,0 +1,37 @@
+.. _rotate_mos: 
+ 
+.. program:: rotate_mos 
+ 
+========== 
+rotate_mos 
+========== 
+ 
+ 
+ 
+ 
+ Rotates molecular orbitals i and j by combining them as 
+ $1/\sqrt{2} ( \phi_i + \phi_j )$ and 
+ $1/\sqrt{2} ( \phi_i - \phi_j )$. 
+ 
+ Needs: 
+ 
+ .. hlist:: 
+    :columns: 3 
+ 
+    * :c:data:`ao_num` 
+    * :c:data:`mo_num` 
+    * :c:data:`mo_coef` 
+ 
+ Calls: 
+ 
+ .. hlist:: 
+    :columns: 3 
+ 
+    * :c:func:`save_mos` 
+ 
+ Touches: 
+ 
+ .. hlist:: 
+    :columns: 3 
+ 
+    * :c:data:`mo_coef` 

docs/source/programs/sort_by_fock_energies.rst

@@ -0,0 +1,39 @@
+.. _sort_by_fock_energies: 
+ 
+.. program:: sort_by_fock_energies 
+ 
+===================== 
+sort_by_fock_energies 
+===================== 
+ 
+ 
+ 
+ 
+ Program that saves the current |MOs| ordered by diagonal element of the Fock operator. 
+  
+ Warning : the Fock operator, and therefore its matrix elements, depends on the occupancy. 
+ 
+ Needs: 
+ 
+ .. hlist:: 
+    :columns: 3 
+ 
+    * :c:data:`fock_matrix_mo` 
+    * :c:data:`ao_num` 
+    * :c:data:`mo_num` 
+    * :c:data:`mo_coef` 
+ 
+ Calls: 
+ 
+ .. hlist:: 
+    :columns: 3 
+ 
+    * :c:func:`dsort` 
+    * :c:func:`save_mos` 
+ 
+ Touches: 
+ 
+ .. hlist:: 
+    :columns: 3 
+ 
+    * :c:data:`mo_coef` 

docs/source/programs/swap_mos.rst

@@ -0,0 +1,27 @@
+.. _swap_mos: 
+ 
+.. program:: swap_mos 
+ 
+======== 
+swap_mos 
+======== 
+ 
+ 
+ 
+ 
+ Swaps the indices of two molecular orbitals 
+ 
+ Needs: 
+ 
+ .. hlist:: 
+    :columns: 3 
+ 
+    * :c:data:`ao_num` 
+    * :c:data:`mo_coef` 
+ 
+ Calls: 
+ 
+ .. hlist:: 
+    :columns: 3 
+ 
+    * :c:func:`save_mos` 

docs/source/programs/test.rst

@@ -0,0 +1,19 @@
+.. _test: 
+ 
+.. program:: test 
+ 
+==== 
+test 
+==== 
+ 
+ 
+ 
+ 
+ 
+ Calls: 
+ 
+ .. hlist:: 
+    :columns: 3 
+ 
+    * :c:func:`two_e_integrals_index` 
+    * :c:func:`two_e_integrals_index_reverse` 

docs/source/users_guide/qp_tunnel.rst

@@ -0,0 +1,89 @@
+.. _qp_tunnel:
+
+=========
+qp_tunnel
+=========
+
+.. TODO
+
+.. program:: qp_tunnel
+
+Establishes a tunnel to allow communications between machines within
+different networks, for example multiple MPI slave jobs running on
+different clusters.
+
+
+Usage
+-----
+
+.. code:: bash
+
+  qp_tunnel [-g] (ADDRESS|EZFIO_DIR)
+
+``EZFIO_DIR`` is the name of the |EZFIO| directory containing the data,
+and ``ADDRESS`` is the address of another tunnel.
+
+
+.. option:: -h, --help
+
+   Displays the help message
+
+
+.. option:: -g, --get-input
+
+   Download the EZFIO directory from the remote instance of qp_tunnel.
+
+
+Example
+-------
+
+.. code:: text
+
+    +-------------------+    +------------------+
+    |                   |    |                  |
+    |   N1_1 N1_2 N1_3  |    |  N2_1 N2_2 N2_3  |
+    |    |    |    |    |    |   |    |    |    |
+    |    +----+----+    |    |   +----+----+    |
+    |         |         |    |        |         |
+    | C1      F1        |    |        F2     C2 |
+    |         +---------=----=--------+         |
+    |                   |    |                  |
+    +-------------------+    +------------------+
+
+
+Imagine you have two clusters, C1 and C2. Each cluster is accessible via SSH
+on a front-end named respectively F1 and F2. Groups of nodes N1 and N2 have
+been reserved by the batch scheduling system on both clusters.
+Each node in N1 is on the same network as the other nodes of N1, but they
+can't access the network on which the nodes of N2 are.
+
+1) Start a parallel simulation on the cluster C1, running on nodes N1.
+   We assume that there is a shared file system, such that F1 can access
+   the EZFIO directory. We also assume that F1 can communicate with the
+   nodes of N1.
+
+2) Run a tunnel on the front-end F1 and keep it running:
+
+.. code:: bash
+
+    me@f1 $ qp_tunnel my_directory.ezfio
+    Connect to:
+    tcp://31.122.230.47:42379
+    Ready   
+
+3) On the front-end F2, run another instance connecting to the other one,
+   which will fetch the |EZFIO| directory:
+
+.. code:: bash
+
+    me@f2 $ qp_tunnel --get-input tcp://31.122.230.47:42379
+    Connect to:
+    tcp://31.122.209.139:42379
+    Communication [ OK ]
+    Getting input... my_directory.ezfio ...done
+    Ready
+
+4) Keep the tunnel running, and you can now run a slave simulation within the
+   nodes N2.
+
+

man/cis.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "CIS" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "CIS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 cis \-  | Quantum Package >
 .

man/cisd.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "CISD" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "CISD" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 cisd \-  | Quantum Package >
 .

man/configure.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "CONFIGURE" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "CONFIGURE" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 configure \-  | Quantum Package >
 .

man/diagonalize_h.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "DIAGONALIZE_H" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "DIAGONALIZE_H" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 diagonalize_h \-  | Quantum Package >
 .

man/excited_states.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "EXCITED_STATES" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "EXCITED_STATES" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 excited_states \-  | Quantum Package >
 .

man/fci.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "FCI" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "FCI" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 fci \-  | Quantum Package >
 .
@@ -125,10 +125,10 @@ Touches:
 \fBpsi_occ_pattern\fP
 .IP \(bu 2
 \fBc0_weight\fP
-.UNINDENT
-.INDENT 2.0
 .IP \(bu 2
 \fBdistributed_davidson\fP
+.UNINDENT
+.INDENT 2.0
 .IP \(bu 2
 \fBpsi_coef\fP
 .IP \(bu 2
@@ -143,10 +143,10 @@ Touches:
 \fBpsi_energy\fP
 .IP \(bu 2
 \fBpsi_occ_pattern\fP
-.UNINDENT
-.INDENT 2.0
 .IP \(bu 2
 \fBpsi_energy\fP
+.UNINDENT
+.INDENT 2.0
 .IP \(bu 2
 \fBpt2_e0_denominator\fP
 .IP \(bu 2
@@ -156,9 +156,13 @@ Touches:
 .IP \(bu 2
 \fBread_wf\fP
 .IP \(bu 2
+\fBselection_weight\fP
+.IP \(bu 2
 \fBstate_average_weight\fP
 .IP \(bu 2
 \fBthreshold_generators\fP
+.IP \(bu 2
+\fBvariance_match_weight\fP
 .UNINDENT
 .UNINDENT
 .UNINDENT

man/fcidump.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "FCIDUMP" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "FCIDUMP" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 fcidump \-  | Quantum Package >
 .

man/four_idx_transform.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "FOUR_IDX_TRANSFORM" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "FOUR_IDX_TRANSFORM" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 four_idx_transform \-  | Quantum Package >
 .

man/interfaces.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "INTERFACES" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "INTERFACES" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 interfaces \-  | Quantum Package >
 .

man/ks_scf.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "KS_SCF" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "KS_SCF" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 ks_scf \-  | Quantum Package >
 .

man/molden.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "MOLDEN" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "MOLDEN" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 molden \-  | Quantum Package >
 .

man/natural_orbitals.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "NATURAL_ORBITALS" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "NATURAL_ORBITALS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 natural_orbitals \-  | Quantum Package >
 .

man/plugins.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "PLUGINS" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "PLUGINS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 plugins \-  | Quantum Package >
 .

man/print_ci_vectors.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "PRINT_CI_VECTORS" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "PRINT_CI_VECTORS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 print_ci_vectors \-  | Quantum Package >
 .

man/print_e_conv.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "PRINT_E_CONV" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "PRINT_E_CONV" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 print_e_conv \-  | Quantum Package >
 .

man/print_wf.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "PRINT_WF" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "PRINT_WF" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 print_wf \-  | Quantum Package >
 .

man/printing.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "PRINTING" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "PRINTING" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 printing \-  | Quantum Package >
 .

man/pt2.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "PT2" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "PT2" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 pt2 \-  | Quantum Package >
 .
@@ -104,6 +104,8 @@ Touches:
 .IP \(bu 2
 \fBread_wf\fP
 .IP \(bu 2
+\fBselection_weight\fP
+.IP \(bu 2
 \fBstate_average_weight\fP
 .IP \(bu 2
 \fBthreshold_generators\fP

man/qp_convert_output_to_ezfio.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_convert_output_to_ezfio \-  | Quantum Package >
 .

man/qp_create_ezfio.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_CREATE_EZFIO" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "QP_CREATE_EZFIO" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_create_ezfio \-  | Quantum Package >
 .

man/qp_edit.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_EDIT" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "QP_EDIT" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_edit \-  | Quantum Package >
 .

man/qp_export_as_tgz.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_EXPORT_AS_TGZ" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "QP_EXPORT_AS_TGZ" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_export_as_tgz \-  | Quantum Package >
 .

man/qp_plugins.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_PLUGINS" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "QP_PLUGINS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_plugins \-  | Quantum Package >
 .

man/qp_reset.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_RESET" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "QP_RESET" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_reset \-  | Quantum Package >
 .

man/qp_run.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_RUN" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "QP_RUN" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_run \-  | Quantum Package >
 .

man/qp_set_frozen_core.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_SET_FROZEN_CORE" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "QP_SET_FROZEN_CORE" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_set_frozen_core \-  | Quantum Package >
 .

man/qp_set_mo_class.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_SET_MO_CLASS" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "QP_SET_MO_CLASS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_set_mo_class \-  | Quantum Package >
 .

man/qp_stop.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_STOP" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "QP_STOP" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_stop \-  | Quantum Package >
 .

man/qp_tunnel.1

@@ -0,0 +1,139 @@
+.\" Man page generated from reStructuredText.
+.
+.TH "QP_TUNNEL" "1" "Jun 15, 2019" "2.0" "Quantum Package"
+.SH NAME
+qp_tunnel \-  | Quantum Package >
+.
+.nr rst2man-indent-level 0
+.
+.de1 rstReportMargin
+\\$1 \\n[an-margin]
+level \\n[rst2man-indent-level]
+level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
+-
+\\n[rst2man-indent0]
+\\n[rst2man-indent1]
+\\n[rst2man-indent2]
+..
+.de1 INDENT
+.\" .rstReportMargin pre:
+. RS \\$1
+. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
+. nr rst2man-indent-level +1
+.\" .rstReportMargin post:
+..
+.de UNINDENT
+. RE
+.\" indent \\n[an-margin]
+.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
+.nr rst2man-indent-level -1
+.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
+.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
+..
+.sp
+Establishes a tunnel to allow communications between machines within
+different networks, for example multiple MPI slave jobs running on
+different clusters.
+.SH USAGE
+.INDENT 0.0
+.INDENT 3.5
+.sp
+.nf
+.ft C
+qp_tunnel [\-g] (ADDRESS|EZFIO_DIR)
+.ft P
+.fi
+.UNINDENT
+.UNINDENT
+.sp
+\fBEZFIO_DIR\fP is the name of the \fI\%EZFIO\fP directory containing the data,
+and \fBADDRESS\fP is the address of another tunnel.
+.INDENT 0.0
+.TP
+.B \-h, \-\-help
+Displays the help message
+.UNINDENT
+.INDENT 0.0
+.TP
+.B \-g, \-\-get\-input
+Download the EZFIO directory from the remote instance of qp_tunnel.
+.UNINDENT
+.SH EXAMPLE
+.INDENT 0.0
+.INDENT 3.5
+.sp
+.nf
+.ft C
++\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-+    +\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-+
+|                   |    |                  |
+|   N1_1 N1_2 N1_3  |    |  N2_1 N2_2 N2_3  |
+|    |    |    |    |    |   |    |    |    |
+|    +\-\-\-\-+\-\-\-\-+    |    |   +\-\-\-\-+\-\-\-\-+    |
+|         |         |    |        |         |
+| C1      F1        |    |        F2     C2 |
+|         +\-\-\-\-\-\-\-\-\-=\-\-\-\-=\-\-\-\-\-\-\-\-+         |
+|                   |    |                  |
++\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-+    +\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-+
+.ft P
+.fi
+.UNINDENT
+.UNINDENT
+.sp
+Imagine you have two clusters, C1 and C2. Each cluster is accessible via SSH
+on a front\-end named respectively F1 and F2. Groups of nodes N1 and N2 have
+been reserved by the batch scheduling system on both clusters.
+Each node in N1 is on the same network as the other nodes of N1, but they
+can’t access the network on which the nodes of N2 are.
+.INDENT 0.0
+.IP 1. 3
+Start a parallel simulation on the cluster C1, running on nodes N1.
+We assume that there is a shared file system, such that F1 can access
+the EZFIO directory. We also assume that F1 can communicate with the
+nodes of N1.
+.IP 2. 3
+Run a tunnel on the front\-end F1 and keep it running:
+.UNINDENT
+.INDENT 0.0
+.INDENT 3.5
+.sp
+.nf
+.ft C
+me@f1 $ qp_tunnel my_directory.ezfio
+Connect to:
+tcp://31.122.230.47:42379
+Ready
+.ft P
+.fi
+.UNINDENT
+.UNINDENT
+.INDENT 0.0
+.IP 3. 3
+On the front\-end F2, run another instance connecting to the other one,
+which will fetch the \fI\%EZFIO\fP directory:
+.UNINDENT
+.INDENT 0.0
+.INDENT 3.5
+.sp
+.nf
+.ft C
+me@f2 $ qp_tunnel \-\-get\-input tcp://31.122.230.47:42379
+Connect to:
+tcp://31.122.209.139:42379
+Communication [ OK ]
+Getting input... my_directory.ezfio ...done
+Ready
+.ft P
+.fi
+.UNINDENT
+.UNINDENT
+.INDENT 0.0
+.IP 4. 3
+Keep the tunnel running, and you can now run a slave simulation within the
+nodes N2.
+.UNINDENT
+.SH AUTHOR
+A. Scemama, E. Giner
+.SH COPYRIGHT
+2019, A. Scemama, E. Giner
+.\" Generated by docutils manpage writer.
+.

man/qp_update.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QP_UPDATE" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "QP_UPDATE" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 qp_update \-  | Quantum Package >
 .

man/qpsh.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "QPSH" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "QPSH" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 qpsh \-  | Quantum Package >
 .

man/rotate_mos.1

@@ -0,0 +1,85 @@
+.\" Man page generated from reStructuredText.
+.
+.TH "ROTATE_MOS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
+.SH NAME
+rotate_mos \-  | Quantum Package >
+.
+.nr rst2man-indent-level 0
+.
+.de1 rstReportMargin
+\\$1 \\n[an-margin]
+level \\n[rst2man-indent-level]
+level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
+-
+\\n[rst2man-indent0]
+\\n[rst2man-indent1]
+\\n[rst2man-indent2]
+..
+.de1 INDENT
+.\" .rstReportMargin pre:
+. RS \\$1
+. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
+. nr rst2man-indent-level +1
+.\" .rstReportMargin post:
+..
+.de UNINDENT
+. RE
+.\" indent \\n[an-margin]
+.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
+.nr rst2man-indent-level -1
+.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
+.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
+..
+.INDENT 0.0
+.INDENT 3.5
+Rotates molecular orbitals i and j by combining them as
+$1/sqrt{2} ( phi_i + phi_j )$ and
+$1/sqrt{2} ( phi_i - phi_j )$.
+.sp
+Needs:
+.INDENT 0.0
+.INDENT 2.0
+.IP \(bu 2
+\fBao_num\fP
+.UNINDENT
+.INDENT 2.0
+.IP \(bu 2
+\fBmo_num\fP
+.UNINDENT
+.INDENT 2.0
+.IP \(bu 2
+\fBmo_coef\fP
+.UNINDENT
+.UNINDENT
+.sp
+Calls:
+.INDENT 0.0
+.INDENT 2.0
+.IP \(bu 2
+\fBsave_mos()\fP
+.UNINDENT
+.INDENT 2.0
+.UNINDENT
+.INDENT 2.0
+.UNINDENT
+.UNINDENT
+.sp
+Touches:
+.INDENT 0.0
+.INDENT 2.0
+.IP \(bu 2
+\fBmo_coef\fP
+.UNINDENT
+.INDENT 2.0
+.UNINDENT
+.INDENT 2.0
+.UNINDENT
+.UNINDENT
+.UNINDENT
+.UNINDENT
+.SH AUTHOR
+A. Scemama, E. Giner
+.SH COPYRIGHT
+2019, A. Scemama, E. Giner
+.\" Generated by docutils manpage writer.
+.

man/rs_ks_scf.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "RS_KS_SCF" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "RS_KS_SCF" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 rs_ks_scf \-  | Quantum Package >
 .

man/save_natorb.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "SAVE_NATORB" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "SAVE_NATORB" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 save_natorb \-  | Quantum Package >
 .

man/save_one_e_dm.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "SAVE_ONE_E_DM" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "SAVE_ONE_E_DM" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 save_one_e_dm \-  | Quantum Package >
 .

man/save_ortho_mos.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "SAVE_ORTHO_MOS" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "SAVE_ORTHO_MOS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 save_ortho_mos \-  | Quantum Package >
 .

man/scf.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "SCF" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "SCF" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 scf \-  | Quantum Package >
 .

man/sort_by_fock_energies.1

@@ -0,0 +1,89 @@
+.\" Man page generated from reStructuredText.
+.
+.TH "SORT_BY_FOCK_ENERGIES" "1" "Jun 15, 2019" "2.0" "Quantum Package"
+.SH NAME
+sort_by_fock_energies \-  | Quantum Package >
+.
+.nr rst2man-indent-level 0
+.
+.de1 rstReportMargin
+\\$1 \\n[an-margin]
+level \\n[rst2man-indent-level]
+level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
+-
+\\n[rst2man-indent0]
+\\n[rst2man-indent1]
+\\n[rst2man-indent2]
+..
+.de1 INDENT
+.\" .rstReportMargin pre:
+. RS \\$1
+. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
+. nr rst2man-indent-level +1
+.\" .rstReportMargin post:
+..
+.de UNINDENT
+. RE
+.\" indent \\n[an-margin]
+.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
+.nr rst2man-indent-level -1
+.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
+.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
+..
+.INDENT 0.0
+.INDENT 3.5
+Program that saves the current MOs ordered by diagonal element of the Fock operator.
+.sp
+Warning : the Fock operator, and therefore its matrix elements, depends on the occupancy.
+.sp
+Needs:
+.INDENT 0.0
+.INDENT 2.0
+.IP \(bu 2
+\fBfock_matrix_mo\fP
+.IP \(bu 2
+\fBao_num\fP
+.UNINDENT
+.INDENT 2.0
+.IP \(bu 2
+\fBmo_num\fP
+.UNINDENT
+.INDENT 2.0
+.IP \(bu 2
+\fBmo_coef\fP
+.UNINDENT
+.UNINDENT
+.sp
+Calls:
+.INDENT 0.0
+.INDENT 2.0
+.IP \(bu 2
+\fBdsort()\fP
+.UNINDENT
+.INDENT 2.0
+.IP \(bu 2
+\fBsave_mos()\fP
+.UNINDENT
+.INDENT 2.0
+.UNINDENT
+.UNINDENT
+.sp
+Touches:
+.INDENT 0.0
+.INDENT 2.0
+.IP \(bu 2
+\fBmo_coef\fP
+.UNINDENT
+.INDENT 2.0
+.UNINDENT
+.INDENT 2.0
+.UNINDENT
+.UNINDENT
+.UNINDENT
+.UNINDENT
+.SH AUTHOR
+A. Scemama, E. Giner
+.SH COPYRIGHT
+2019, A. Scemama, E. Giner
+.\" Generated by docutils manpage writer.
+.

man/swap_mos.1

@@ -0,0 +1,69 @@
+.\" Man page generated from reStructuredText.
+.
+.TH "SWAP_MOS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
+.SH NAME
+swap_mos \-  | Quantum Package >
+.
+.nr rst2man-indent-level 0
+.
+.de1 rstReportMargin
+\\$1 \\n[an-margin]
+level \\n[rst2man-indent-level]
+level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
+-
+\\n[rst2man-indent0]
+\\n[rst2man-indent1]
+\\n[rst2man-indent2]
+..
+.de1 INDENT
+.\" .rstReportMargin pre:
+. RS \\$1
+. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
+. nr rst2man-indent-level +1
+.\" .rstReportMargin post:
+..
+.de UNINDENT
+. RE
+.\" indent \\n[an-margin]
+.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
+.nr rst2man-indent-level -1
+.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
+.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
+..
+.INDENT 0.0
+.INDENT 3.5
+Swaps the indices of two molecular orbitals
+.sp
+Needs:
+.INDENT 0.0
+.INDENT 2.0
+.IP \(bu 2
+\fBao_num\fP
+.UNINDENT
+.INDENT 2.0
+.IP \(bu 2
+\fBmo_coef\fP
+.UNINDENT
+.INDENT 2.0
+.UNINDENT
+.UNINDENT
+.sp
+Calls:
+.INDENT 0.0
+.INDENT 2.0
+.IP \(bu 2
+\fBsave_mos()\fP
+.UNINDENT
+.INDENT 2.0
+.UNINDENT
+.INDENT 2.0
+.UNINDENT
+.UNINDENT
+.UNINDENT
+.UNINDENT
+.SH AUTHOR
+A. Scemama, E. Giner
+.SH COPYRIGHT
+2019, A. Scemama, E. Giner
+.\" Generated by docutils manpage writer.
+.

man/test.1

@@ -0,0 +1,55 @@
+.\" Man page generated from reStructuredText.
+.
+.TH "TEST" "1" "Jun 15, 2019" "2.0" "Quantum Package"
+.SH NAME
+test \-  | Quantum Package >
+.
+.nr rst2man-indent-level 0
+.
+.de1 rstReportMargin
+\\$1 \\n[an-margin]
+level \\n[rst2man-indent-level]
+level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
+-
+\\n[rst2man-indent0]
+\\n[rst2man-indent1]
+\\n[rst2man-indent2]
+..
+.de1 INDENT
+.\" .rstReportMargin pre:
+. RS \\$1
+. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
+. nr rst2man-indent-level +1
+.\" .rstReportMargin post:
+..
+.de UNINDENT
+. RE
+.\" indent \\n[an-margin]
+.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
+.nr rst2man-indent-level -1
+.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
+.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
+..
+.INDENT 0.0
+.INDENT 3.5
+Calls:
+.INDENT 0.0
+.INDENT 2.0
+.IP \(bu 2
+\fBtwo_e_integrals_index()\fP
+.UNINDENT
+.INDENT 2.0
+.IP \(bu 2
+\fBtwo_e_integrals_index_reverse()\fP
+.UNINDENT
+.INDENT 2.0
+.UNINDENT
+.UNINDENT
+.UNINDENT
+.UNINDENT
+.SH AUTHOR
+A. Scemama, E. Giner
+.SH COPYRIGHT
+2019, A. Scemama, E. Giner
+.\" Generated by docutils manpage writer.
+.

man/write_integrals_erf.1

@@ -1,6 +1,6 @@
 .\" Man page generated from reStructuredText.
 .
-.TH "WRITE_INTEGRALS_ERF" "1" "May 28, 2019" "2.0" "Quantum Package"
+.TH "WRITE_INTEGRALS_ERF" "1" "Jun 15, 2019" "2.0" "Quantum Package"
 .SH NAME
 write_integrals_erf \-  | Quantum Package >
 .

ocaml/.merlin

@@ -1,4 +1,4 @@
-PKG core ZMQ cryptokit
+PKG core zmq cryptokit
 B _build/
 
 

ocaml/qp_tunnel.ml

@@ -0,0 +1,402 @@
+open Qputils
+open Qptypes
+
+type ezfio_or_address = EZFIO of string | ADDRESS of string
+type req_or_sub = REQ | SUB 
+
+let localport = 42379
+
+let () =
+  let open Command_line in
+  begin
+    "Creates an ssh tunnel for using slaves on another network. Launch a server on the front-end node of the cluster on which the master process runs. Then start a client ont the front-end node of the distant cluster."
+
+    |> set_footer_doc ;
+
+    [ { short='g' ; long="get-input" ; opt=Optional ;
+        doc="Downloads the EZFIO directory." ;
+        arg=Without_arg; } ;
+
+      anonymous
+        "(EZFIO_DIR|ADDRESS)"
+         Mandatory
+        "EZFIO directory or address.";
+    ] |> set_specs
+  end;
+
+  let arg =
+    let x = 
+      match Command_line.anon_args () with
+      | [x] -> x
+      | _ -> begin
+               Command_line.help () ;
+               failwith "EZFIO_FILE or ADDRESS is missing"
+             end
+    in
+    if Sys.file_exists x && Sys.is_directory x then
+      EZFIO x
+    else
+      ADDRESS x
+  in
+
+
+
+
+  let localhost = 
+     Lazy.force TaskServer.ip_address
+  in
+
+
+  let long_address  =
+    match arg with
+    | ADDRESS x -> x
+    | EZFIO   x -> 
+	let ic = 
+	  Filename.concat  (Qpackage.ezfio_work x)  "qp_run_address"
+          |> open_in
+	in
+        let result = 
+          input_line ic
+          |> String.trim
+        in
+        close_in ic;
+        result
+  in
+  
+  let protocol, address, port =
+    match String.split_on_char ':' long_address with
+    | t :: a :: p :: [] -> t, a, int_of_string p
+    | _ -> failwith @@ 
+           Printf.sprintf "%s : Malformed address" long_address
+  in
+
+
+  let zmq_context = 
+    Zmq.Context.create ()
+  in
+
+
+  (** Check availability of the ports *)
+  let localport =
+    let dummy_socket =
+      Zmq.Socket.create zmq_context Zmq.Socket.rep
+    in
+    let rec try_new_port port_number =
+      try
+        List.iter (fun i ->
+            let address =
+              Printf.sprintf "tcp://%s:%d" localhost (port_number+i)
+            in
+            Zmq.Socket.bind    dummy_socket  address;
+            Zmq.Socket.unbind  dummy_socket  address
+        ) [ 0;1;2;3;4;5;6;7;8;9 ] ;
+        port_number
+      with
+      | Unix.Unix_error _ -> try_new_port (port_number+100)
+    in
+    let result =
+      try_new_port localport
+    in
+    Zmq.Socket.close dummy_socket;
+    result
+  in
+
+
+  let create_socket  sock_type  bind_or_connect  addr =
+    let socket = 
+      Zmq.Socket.create zmq_context sock_type
+    in
+    let () = 
+      try
+        bind_or_connect socket addr
+      with
+      | _ -> failwith @@
+             Printf.sprintf "Unable to establish connection to %s." addr
+    in
+    socket
+  in
+
+
+  (* Handle termination *)
+  let run_status = ref true in
+  let handler =
+    Sys.Signal_handle (fun signum ->
+        run_status := false;
+        Sys.set_signal  signum  Sys.Signal_default
+      )
+  in
+  Sys.set_signal  Sys.sigusr1  handler;
+  Sys.set_signal  Sys.sigint   handler;
+
+
+  let new_thread req_or_sub addr_in addr_out =
+    let socket_in, socket_out =
+      match req_or_sub with
+      | REQ ->
+          create_socket  Zmq.Socket.rep  Zmq.Socket.bind     addr_in,
+          create_socket  Zmq.Socket.req  Zmq.Socket.connect  addr_out
+      | SUB ->
+          create_socket  Zmq.Socket.sub  Zmq.Socket.connect  addr_in,
+          create_socket  Zmq.Socket.pub  Zmq.Socket.bind     addr_out
+    in
+
+    if req_or_sub = SUB then
+        Zmq.Socket.subscribe  socket_in  "";
+
+
+    let action = 
+      match req_or_sub with
+      | REQ -> (fun () ->
+                Zmq.Socket.recv_all  socket_in  |> Zmq.Socket.send_all  socket_out;
+                Zmq.Socket.recv_all  socket_out |> Zmq.Socket.send_all  socket_in )
+      | SUB -> (fun () ->
+                Zmq.Socket.recv_all  socket_in  |> Zmq.Socket.send_all  socket_out)
+    in
+
+
+    let pollitem =
+      Zmq.Poll.mask_of
+      [| (socket_in, Zmq.Poll.In) |]
+    in
+
+
+    while !run_status do
+
+        let polling =
+          Zmq.Poll.poll  ~timeout:1000  pollitem
+        in
+
+        match polling.(0) with
+          | Some Zmq.Poll.In     -> action ()
+          | None                 -> ()
+          | Some Zmq.Poll.In_out 
+          | Some Zmq.Poll.Out    -> ()
+
+    done;
+
+    Zmq.Socket.close  socket_in;
+    Zmq.Socket.close  socket_out;
+  in
+
+
+
+  let ocaml_thread =
+    let addr_out =
+      Printf.sprintf "tcp:%s:%d"  address  port
+    in
+
+    let addr_in =
+      Printf.sprintf "tcp://*:%d"  localport
+    in
+
+    let f () = 
+      new_thread  REQ  addr_in  addr_out
+    in
+
+    (Thread.create f) ()
+  in
+  Printf.printf "Connect to:\ntcp://%s:%d\n%!" localhost localport;
+
+
+  let fortran_thread =
+    let addr_out =
+      Printf.sprintf "tcp:%s:%d" address (port+2)
+    in
+
+    let addr_in =
+      Printf.sprintf "tcp://*:%d" (localport+2)
+    in
+
+    let f () = 
+      new_thread  REQ  addr_in  addr_out
+    in
+    (Thread.create f) ()
+  in
+
+
+  let pub_thread =
+    let addr_in  =
+      Printf.sprintf "tcp:%s:%d" address (port+1)
+    in
+
+    let addr_out =
+      Printf.sprintf "tcp://*:%d" (localport+1)
+    in
+
+    let f () = 
+      new_thread  SUB  addr_in  addr_out
+    in
+    (Thread.create f) ()
+  in
+
+
+
+  let input_thread =
+    let f () = 
+      let addr_out =
+        match arg with
+        | EZFIO _ -> None
+        | ADDRESS _ -> Some (
+            Printf.sprintf "tcp:%s:%d"  address  (port+9) )
+      in
+
+      let addr_in =
+        Printf.sprintf "tcp://*:%d"  (localport+9)
+      in
+
+      let socket_in = 
+        create_socket  Zmq.Socket.rep  Zmq.Socket.bind     addr_in
+      in
+
+      let socket_out =
+        match addr_out with 
+        | Some addr_out -> Some (
+            create_socket  Zmq.Socket.req  Zmq.Socket.connect  addr_out)
+        | None -> None
+      in
+
+      let temp_file = 
+        Filename.temp_file "qp_tunnel" ".tar.gz"
+      in
+
+      let get_ezfio_filename () = 
+        match arg with
+        | EZFIO x -> x
+        | ADDRESS _ ->
+          begin
+            match socket_out with
+            | None -> assert false
+            | Some socket_out -> (
+                Zmq.Socket.send socket_out "get_ezfio_filename" ;
+                Zmq.Socket.recv socket_out
+)
+          end
+      in
+
+      let get_input () = 
+        match arg with
+        | EZFIO x -> 
+          begin
+            Printf.sprintf "tar -zcf %s %s" temp_file x
+            |> Sys.command |> ignore;
+            let fd =
+              Unix.openfile  temp_file  [Unix.O_RDONLY]  0o640
+            in
+            let len =
+              Unix.lseek  fd  0  Unix.SEEK_END
+            in
+            ignore @@ Unix.lseek  fd  0  Unix.SEEK_SET ;
+            let bstr =
+                Unix.map_file  fd  Bigarray.char 
+                  Bigarray.c_layout false [| len |]
+                |> Bigarray.array1_of_genarray
+            in
+            let result = 
+              String.init len (fun i -> bstr.{i}) ;
+            in
+            Unix.close fd;
+            Sys.remove temp_file;
+            result
+          end
+        | ADDRESS _ ->
+          begin
+            match socket_out with
+            | None -> assert false
+            | Some socket_out -> (
+                Zmq.Socket.send socket_out "get_input" ;
+                Zmq.Socket.recv socket_out
+)
+          end
+      in
+
+      let () = 
+        match socket_out with
+        | None -> ()
+        | Some socket_out ->
+            Zmq.Socket.send  socket_out  "test";
+            Printf.printf "Communication [ %s ]\n%!" (Zmq.Socket.recv  socket_out);
+      in
+
+      (* Download input if asked *)
+      if Command_line.get_bool "get-input" then
+        begin
+          match arg with
+          | EZFIO _ -> ()
+          | ADDRESS _ ->
+            begin
+              Printf.printf "Getting input... %!";
+              let ezfio_filename = 
+                get_ezfio_filename ()
+              in
+              Printf.printf "%s%!" ezfio_filename;
+              let oc =
+                open_out temp_file
+              in
+              get_input ()
+              |> output_string oc;
+              close_out oc;
+              Printf.sprintf "tar -zxf %s" temp_file
+              |> Sys.command |> ignore ;
+              let oc =
+                Filename.concat  (Qpackage.ezfio_work ezfio_filename)  "qp_run_address"
+                |> open_out 
+              in
+              Printf.fprintf oc "tcp://%s:%d\n"  localhost  localport;
+              close_out oc;
+              Printf.printf " ...done\n%!"
+            end
+        end;
+
+      (* Main loop *)
+      let pollitem =
+        Zmq.Poll.mask_of [| (socket_in, Zmq.Poll.In) |]
+      in
+
+      let action () =
+        match Zmq.Socket.recv socket_in with
+        | "get_input" -> get_input ()
+                        |> Zmq.Socket.send socket_in 
+        | "get_ezfio_filename" -> get_ezfio_filename ()
+                        |> Zmq.Socket.send socket_in 
+        | "test" -> Zmq.Socket.send socket_in "OK"
+        | x -> Printf.sprintf "Message '%s' not understood" x
+               |> Zmq.Socket.send socket_in
+      in
+
+      Printf.printf "Ready\n%!";
+      while !run_status do
+
+          let polling =
+            Zmq.Poll.poll  ~timeout:1000  pollitem
+          in
+
+          match polling.(0) with
+            | Some Zmq.Poll.In     -> action ()
+            | None                 -> ()
+            | Some Zmq.Poll.In_out 
+            | Some Zmq.Poll.Out    -> ()
+
+      done;
+
+      let () = 
+        match socket_out with
+        | Some socket_out -> Zmq.Socket.close  socket_out
+        | None -> ()
+      in
+      Zmq.Socket.close  socket_in
+    in
+
+    (Thread.create f) ()
+  in
+
+  (* Termination *)
+  Thread.join input_thread;
+  Thread.join fortran_thread;
+  Thread.join pub_thread;
+  Thread.join ocaml_thread;
+  Zmq.Context.terminate zmq_context;
+  Printf.printf "qp_tunnel exited properly.\n"
+  
+
+
+

src/dft_utils_in_r/kin_dens.irp.f

@@ -0,0 +1,15 @@
+BEGIN_PROVIDER [double precision, kinetic_density_generalized,  (n_points_final_grid)]
+ implicit none
+ integer :: i,j,m,i_point
+ kinetic_density_generalized = 0.d0
+ do i_point = 1, n_points_final_grid
+  do i = 1, mo_num
+   do j = 1, mo_num 
+    do m = 1, 3
+     kinetic_density_generalized(i_point) += 0.5d0 * mos_grad_in_r_array_tranp(m,j,i_point) * mos_grad_in_r_array_tranp(m,i,i_point) * one_e_dm_mo_for_dft(j,i,1) 
+    enddo
+   enddo
+  enddo
+ enddo
+
+END_PROVIDER 

src/dft_utils_in_r/mo_in_r.irp.f

@@ -22,6 +22,7 @@
 
 
  BEGIN_PROVIDER[double precision, mos_grad_in_r_array,(mo_num,n_points_final_grid,3)]
+&BEGIN_PROVIDER[double precision, mos_grad_in_r_array_tranp,(3,mo_num,n_points_final_grid)]
  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
@@ -35,8 +36,37 @@
  do m=1,3
   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
+ integer  :: i,j
+ do i = 1, n_points_final_grid
+  do j = 1, mo_num
+   do m = 1, 3
+     mos_grad_in_r_array_tranp(m,j,i) = mos_grad_in_r_array(j,i,m)
+   enddo
+  enddo
+ enddo
  END_PROVIDER
 
+ BEGIN_PROVIDER [double precision, alpha_dens_kin_in_r, (n_points_final_grid)]
+&BEGIN_PROVIDER [double precision, beta_dens_kin_in_r, (n_points_final_grid)]
+ implicit none
+ integer  :: i,m,j
+ alpha_dens_kin_in_r = 0.d0
+ beta_dens_kin_in_r = 0.d0
+ do i = 1, n_points_final_grid
+  do j = 1, elec_alpha_num
+   do m = 1, 3
+    alpha_dens_kin_in_r(i) += 0.5d0 * mos_grad_in_r_array_tranp(m,j,i)**2.d0 
+   enddo
+  enddo
+  do j = 1, elec_beta_num
+   do m = 1, 3
+    beta_dens_kin_in_r(i)  += 0.5d0 * mos_grad_in_r_array_tranp(m,j,i)**2.d0
+   enddo
+  enddo
+ enddo
+ 
+ END_PROVIDER 
+
  BEGIN_PROVIDER[double precision, mos_lapl_in_r_array,(mo_num,n_points_final_grid,3)]
  implicit none
  BEGIN_DOC

src/dft_utils_one_e/ec_lyp.irp.f

@@ -35,11 +35,8 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
  include 'constants.include.F'
 
 ! Input variables
-
  double precision, intent(in) :: rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_2
-
 ! Local variables
-
  double precision :: a,b,c,d,c_f,omega,delta
  double precision :: rho_13,rho_inv_13,rho_83,rho_113,rho_inv_113,denom
  double precision :: thr,huge_num,rho_inv
@@ -47,8 +44,6 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
  double precision :: tmp1,tmp2,tmp3,tmp4
  double precision :: big1,big2,big3
 
-! Output variables
-
 
 ! Constants of the LYP correlation functional
 
@@ -57,15 +52,25 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
  c = 0.2533d0
  d = 0.349d0
 
- thr = 1d-10
+ ec_lyp_88 = 0.d0
+
+ thr = 1d-15
  huge_num = 1.d0/thr
+ if(dabs(rho_a).lt.thr)then
+  return 
+ endif
+
+ if(dabs(rho_b).lt.thr)then
+  return 
+ endif
 
  if(rho.lt.0.d0)then
   print*,'pb !! rho.lt.0.d0'
   stop
  endif
- rho_13  = rho**(1d0/3d0)
+
- rho_113 = rho**(11d0/3d0)
+ rho_13  = rho**(1.d0/3.d0)
+ rho_113 = rho**(11.d0/3.d0)
 
  if(dabs(rho_13) < thr) then
   rho_inv_13 = huge_num
@@ -76,13 +81,13 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
  if (dabs(rho_113) < thr) then
   rho_inv_113 = huge_num
  else
-  rho_inv_113 = 1d0/rho_113
+  rho_inv_113 = 1.d0/rho_113
  endif
 
  if (dabs(rho) < thr) then
   rho_inv = huge_num
  else
-  rho_inv = 1d0/rho
+  rho_inv = 1.d0/rho
  endif
 
 ! Useful quantities to predefine
@@ -90,21 +95,21 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
  denom = 1d0/(1d0 + d*rho_inv_13)
  omega = rho_inv_113*exp(-c*rho_inv_13)*denom
  delta = c*rho_inv_13 + d*rho_inv_13*denom
- c_f   = 0.3d0*(3d0*pi*pi)**(2d0/3d0)
+ c_f   = 0.3d0*(3.d0*pi*pi)**(2.d0/3.d0)
 
  rho_2   = rho  *rho
  rho_a_2 = rho_a*rho_a
  rho_b_2 = rho_b*rho_b
 
- cst_2_113 = 2d0**(11d0/3d0)
+ cst_2_113 = 2.d0**(11.d0/3.d0)
- cst_8_3   = 8d0/3d0
+ cst_8_3   = 8.d0/3.d0
 
  ! first term in the equation (2) of Preuss CPL, 1989
 
- big1 = 4d0*denom*rho_a*rho_b*rho_inv
+ big1 = 4.d0*denom*rho_a*rho_b*rho_inv
 
  tmp1 = cst_2_113*c_f*(rho_a**cst_8_3 + rho_b**cst_8_3)
- tmp2 = (47d0/18d0 - 7d0/18d0*delta)*grad_rho_2
+ tmp2 = (47.d0/18.d0 - 7.d0/18.d0*delta)*grad_rho_2
  tmp3 = - (5d0/2d0 - 1.d0/18d0*delta)*(grad_rho_a_2 + grad_rho_b_2)
  tmp4 = - (delta - 11d0)/9d0*(rho_a*rho_inv*grad_rho_a_2 + rho_b*rho_inv*grad_rho_b_2)
  big2 = rho_a*rho_b*(tmp1 + tmp2 + tmp3 + tmp4)
@@ -114,7 +119,6 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
  tmp3 = grad_rho_a_2*(2d0/3d0*rho_2 - rho_b_2)
  big3 = tmp1 + tmp2 + tmp3
 
-
  ec_lyp_88 = -a*big1 -a*b*omega*big2 -a*b*omega*big3
 
 end

src/dft_utils_one_e/ec_scan.irp.f

@@ -0,0 +1,100 @@
+double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
+ include 'constants.include.F'
+ implicit none
+ double precision, intent(in) :: rho_a,rho_b,tau,grad_rho_2
+ double precision :: cst_13,cst_23,cst_43,cst_53,rho_inv,cst_18,cst_3pi2
+ double precision :: thr,nup,ndo,xi,s,spin_d,drho,drho2,rho,inv_1alph,e_c_lsda1,h0
+ double precision :: rs,t_w,t_unif,ds_xi,alpha,fc_alpha,step_f,cst_1alph,beta_inf
+ double precision :: c_1c,c_2c,d_c,e_c_ldsa1,h1,phi,t,beta_rs,gama,a,w_1,g_at2,phi_3,e_c_1
+ double precision :: b_1c,b_2c,b_3c,dx_xi,gc_xi,e_c_lsda0,w_0,g_inf,cx_xi,x_inf,f0,e_c_0
+ thr = 1.d-12
+ nup = max(rho_a,thr)
+ ndo = max(rho_b,thr)
+ rho = nup + ndo 
+ ec_scan = 0.d0
+ if((rho).lt.thr)return
+ ! constants ...
+ rho_inv  = 1.d0/rho
+ cst_13   = 1.d0/3.d0
+ cst_23   = 2.d0 * cst_13
+ cst_43   = 4.d0 * cst_13
+ cst_53   = 5.d0 * cst_13
+ cst_18   = 1.d0/8.d0
+ cst_3pi2 = 3.d0 * pi*pi
+ drho2    = max(grad_rho_2,thr)
+ drho     = dsqrt(drho2)
+ if((nup-ndo).gt.0.d0)then
+  spin_d  = max(nup-ndo,thr) 
+ else
+  spin_d  = min(nup-ndo,-thr) 
+ endif
+ c_1c     = 0.64d0
+ c_2c     = 1.5d0
+ d_c      = 0.7d0
+ b_1c     = 0.0285764d0
+ b_2c     = 0.0889d0
+ b_3c     = 0.125541d0
+ gama     = 0.031091d0
+ ! correlation energy lsda1
+ call ec_only_lda_sr(0.d0,nup,ndo,e_c_lsda1)
+          
+ xi       = spin_d/rho
+ rs       = (cst_43 * pi * rho)**(-cst_13)
+ s        = drho/( 2.d0 * cst_3pi2**(cst_13) * rho**cst_43  )
+ t_w      = drho2 * cst_18 * rho_inv
+ ds_xi    = 0.5d0 * ( (1.d0+xi)**cst_53 + (1.d0 - xi)**cst_53)
+ t_unif   = 0.3d0 * (cst_3pi2)**cst_23 * rho**cst_53*ds_xi
+ t_unif   = max(t_unif,thr)
+ alpha    = (tau - t_w)/t_unif
+ cst_1alph= 1.d0 - alpha
+ if(cst_1alph.gt.0.d0)then
+  cst_1alph= max(cst_1alph,thr)
+ else
+  cst_1alph= min(cst_1alph,-thr)
+ endif
+ inv_1alph= 1.d0/cst_1alph
+ phi      = 0.5d0 * ( (1.d0+xi)**cst_23 + (1.d0 - xi)**cst_23)
+ phi_3    = phi*phi*phi
+ t        = (cst_3pi2/16.d0)**cst_13 * s / (phi * rs**0.5d0)
+ w_1      = dexp(-e_c_lsda1/(gama * phi_3)) - 1.d0
+ a        = beta_rs(rs) /(gama * w_1)
+ g_at2    = 1.d0/(1.d0 + 4.d0 * a*t*t)**0.25d0
+ h1       = gama * phi_3 * dlog(1.d0 + w_1 * (1.d0 - g_at2))
+ ! interpolation function 
+ fc_alpha = dexp(-c_1c * alpha * inv_1alph) * step_f(cst_1alph) - d_c * dexp(c_2c * inv_1alph) * step_f(-cst_1alph) 
+ ! first part of the correlation energy 
+ e_c_1    = e_c_lsda1 + h1
+ 
+ dx_xi    =  0.5d0 * ( (1.d0+xi)**cst_43 + (1.d0 - xi)**cst_43)
+ gc_xi    = (1.d0 - 2.3631d0 * (dx_xi - 1.d0) ) * (1.d0 - xi**12.d0)
+ e_c_lsda0= - b_1c / (1.d0 + b_2c * rs**0.5d0 + b_3c * rs)
+ w_0      = dexp(-e_c_lsda0/b_1c) - 1.d0
+ beta_inf = 0.066725d0 * 0.1d0 / 0.1778d0
+ cx_xi    = -3.d0/(4.d0*pi) * (9.d0 * pi/4.d0)**cst_13 * dx_xi
+
+ x_inf   = 0.128026d0
+ f0       = -0.9d0
+ g_inf    = 1.d0/(1.d0 + 4.d0 * x_inf * s*s)**0.25d0
+ 
+ h0       = b_1c * dlog(1.d0 + w_0 * (1.d0 - g_inf)) 
+ e_c_0    = (e_c_lsda0 + h0) * gc_xi
+
+ ec_scan = e_c_1 + fc_alpha * (e_c_0 - e_c_1)
+end
+
+double precision function step_f(x)
+ implicit none
+ double precision, intent(in) :: x
+ if(x.lt.0.d0)then
+  step_f = 0.d0
+ else
+  step_f = 1.d0 
+ endif
+end             
+
+double precision function beta_rs(rs)
+ implicit none
+ double precision, intent(in) ::rs
+ beta_rs(rs) = 0.066725d0 * (1.d0 + 0.1d0 * rs)/(1.d0 + 0.1778d0 * rs)
+
+end

src/tools/rotate_mos.irp.f

@@ -1,18 +1,27 @@
 program rotate_mos
- implicit none
+  implicit none
- integer :: iorb,jorb
+  BEGIN_DOC
- read(5,*)iorb,jorb
+  ! Rotates molecular orbitals i and j by combining them as
- double precision, allocatable :: mo_coef_tmp(:,:)
+  ! $1/\sqrt{2} ( \phi_i + \phi_j )$ and
- allocate(mo_coef_tmp(ao_num,mo_num))
+  ! $1/\sqrt{2} ( \phi_i - \phi_j )$.
- mo_coef_tmp = mo_coef
+  END_DOC
- integer :: i,j
+  integer                        :: iorb,jorb
- double precision :: dsqrt2_inv
+  integer                        :: i,j
- dsqrt2_inv = 1.d0/dsqrt(2.d0)
+  double precision               :: dsqrt2_inv
- do i = 1, ao_num
+  double precision, allocatable  :: mo_coef_tmp(:,:)
-  mo_coef(i,iorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) + mo_coef_tmp(i,jorb) )
-  mo_coef(i,jorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) - mo_coef_tmp(i,jorb) )
- enddo
- touch mo_coef 
- call save_mos
 
+  read(5,*)iorb,jorb
+
+  allocate(mo_coef_tmp(ao_num,mo_num))
+  mo_coef_tmp = mo_coef
+
+  dsqrt2_inv = 1.d0/dsqrt(2.d0)
+  do i = 1, ao_num
+    mo_coef(i,iorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) + mo_coef_tmp(i,jorb) )
+    mo_coef(i,jorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) - mo_coef_tmp(i,jorb) )
+  enddo
+
+  touch mo_coef
+  call save_mos
+  
 end

src/tools/sort_by_fock_energies.irp.f

@@ -1,32 +1,38 @@
 program sort_by_fock_energies
- BEGIN_DOC
+  BEGIN_DOC
-! programs that save the current mos ordered by Diagonal element of the Fock operator. 
+  ! Program that saves the current |MOs| ordered by diagonal element of the Fock operator.
-!
+  !
-! Warning : the Fock operator, and therefore its matrix elements, depends on the occupancy. 
+  ! Warning : the Fock operator, and therefore its matrix elements, depends on the occupancy.
- END_DOC
+  END_DOC
- implicit none
+  implicit none
- integer :: i,j,k
+  integer                        :: i,j,k
- integer, allocatable :: iorder(:)
+  integer, allocatable           :: iorder(:)
- double precision, allocatable :: fock_energies_tmp(:), new_mo_coef(:,:)
+  double precision, allocatable  :: fock_energies_tmp(:), new_mo_coef(:,:)
- allocate(iorder(mo_num), fock_energies_tmp(mo_num),new_mo_coef(ao_num,mo_num))
- do i = 1, mo_num
-   fock_energies_tmp(i) = Fock_matrix_diag_mo(i)
-   print*,'fock_energies_tmp(i) = ',fock_energies_tmp(i)
-   iorder(i) = i
- enddo
- print*,''
- print*,'Sorting by Fock energies'
- print*,''
- call dsort(fock_energies_tmp,iorder,mo_num)
- do i = 1, mo_num
-  k = iorder(i) 
-  print*,'fock_energies_new(i) = ',fock_energies_tmp(i)
-  do j = 1, ao_num
-   new_mo_coef(j,i) = mo_coef(j,k)
-  enddo
- enddo
- mo_coef = new_mo_coef
- touch mo_coef
- call save_mos
 
+  allocate(iorder(mo_num), fock_energies_tmp(mo_num),new_mo_coef(ao_num,mo_num))
+
+  do i = 1, mo_num
+    fock_energies_tmp(i) = Fock_matrix_diag_mo(i)
+    print*,'fock_energies_tmp(i) = ',fock_energies_tmp(i)
+    iorder(i) = i
+  enddo
+
+  print*,''
+  print*,'Sorting by Fock energies'
+  print*,''
+
+  call dsort(fock_energies_tmp,iorder,mo_num)
+
+  do i = 1, mo_num
+    k = iorder(i)
+    print*,'fock_energies_new(i) = ',fock_energies_tmp(i)
+    do j = 1, ao_num
+      new_mo_coef(j,i) = mo_coef(j,k)
+    enddo
+  enddo
+
+  mo_coef = new_mo_coef
+  touch mo_coef
+  call save_mos
+  
 end

src/tools/swap_mos.irp.f

@@ -1,7 +1,10 @@
 program swap_mos
   implicit none
-  integer :: i,j, i1, i2
+  BEGIN_DOC
-  double precision :: x
+  ! Swaps the indices of two molecular orbitals
+  END_DOC
+  integer                        :: i,j, i1, i2
+  double precision               :: x
   print *,  'MOs to swap?'
   read(*,*) i1, i2
   do i=1,ao_num
@@ -10,5 +13,5 @@ program swap_mos
     mo_coef(i,i2) = x
   enddo
   call save_mos
-
+  
 end

src/zmq/utils.irp.f

@@ -301,7 +301,6 @@ function new_zmq_push_socket(thread)
   END_DOC
   integer, intent(in)            :: thread
   integer                        :: rc
-  character*(8), external        :: zmq_port
   integer(ZMQ_PTR)               :: new_zmq_push_socket
 
   call omp_set_lock(zmq_lock)
@@ -425,7 +424,6 @@ subroutine end_zmq_pair_socket(zmq_socket_pair)
   END_DOC
   integer(ZMQ_PTR), intent(in)   :: zmq_socket_pair
   integer                        :: rc
-  character*(8), external        :: zmq_port
 
   call omp_set_lock(zmq_lock)
   rc = f77_zmq_close(zmq_socket_pair)
@@ -445,7 +443,6 @@ subroutine end_zmq_pull_socket(zmq_socket_pull)
   END_DOC
   integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull
   integer                        :: rc
-  character*(8), external        :: zmq_port
 
 !  rc = f77_zmq_setsockopt(zmq_socket_pull,ZMQ_LINGER,0,4)
 !  if (rc /= 0) then
@@ -472,7 +469,6 @@ subroutine end_zmq_push_socket(zmq_socket_push,thread)
   integer, intent(in)            :: thread
   integer(ZMQ_PTR), intent(in)   :: zmq_socket_push
   integer                        :: rc
-  character*(8), external        :: zmq_port
 
   rc = f77_zmq_setsockopt(zmq_socket_push,ZMQ_LINGER,300000,4)
   if (rc /= 0) then
@@ -1032,7 +1028,6 @@ subroutine end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
 ! Terminate the socket from the application to qp_run
   END_DOC
   integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
-  character*(8), external        :: zmq_port
   integer                        :: rc
 
   rc = f77_zmq_setsockopt(zmq_to_qp_run_socket,ZMQ_LINGER,300000,4)