Merge branch 'garniron-master' into develop

README.md

@@ -137,6 +137,10 @@ interface: ezfio
 
 #FAQ
 
+### Opam error: cryptokit
+
+You need to install `gmp-dev`.
+
 ### Error: ezfio_* is already defined.
 
 #### Why ?

configure

@@ -102,7 +102,7 @@ curl = Info(
     default_path=join(QP_ROOT_BIN, "curl"))
 
 zlib = Info(
-    url='http://zlib.net/zlib-1.2.8.tar.gz',
+    url='http://www.zlib.net/zlib-1.2.10.tar.gz',
     description=' zlib',
     default_path=join(QP_ROOT_LIB, "libz.a"))
 
@@ -496,15 +496,21 @@ def create_ninja_and_rc(l_installed):
         'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"',
         'export C_INCLUDE_PATH="${C_INCLUDE_PATH}":"${QP_ROOT}"/include',
         '',
-        'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh', "",
+        'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh',
-        'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true',
         '',
         '# Choose the correct network interface',
         '# export QP_NIC=ib0',
         '# export QP_NIC=eth0',
-        ""
+        ''
     ]
 
+    qp_opam_root = os.getenv('OPAMROOT')
+    if not qp_opam_root:
+        qp_opam_root = '${HOME}/.opam'
+    l_rc.append('export QP_OPAM={0}'.format(qp_opam_root))
+    l_rc.append('source ${QP_OPAM}/opam-init/init.sh > /dev/null 2> /dev/null || true')
+    l_rc.append('')
+
     path = join(QP_ROOT, "quantum_package.rc")
     with open(path, "w+") as f:
         f.write("\n".join(l_rc))

ocaml/Basis.ml

@@ -36,9 +36,11 @@ let read_element in_channel at_number element =
 
 
 
-let to_string_general ~fmt ~atom_sep b =
+let to_string_general ~fmt ~atom_sep ?ele_array b =
   let new_nucleus n = 
-    Printf.sprintf "Atom %d" n
+    match ele_array with
+    | None -> Printf.sprintf "Atom %d" n
+    | Some x -> Printf.sprintf "%s" (Element.to_string x.(n-1))
   in
   let rec do_work accu current_nucleus = function
   | [] -> List.rev accu
@@ -56,12 +58,12 @@ let to_string_general ~fmt ~atom_sep b =
   do_work [new_nucleus 1] 1 b
   |> String.concat ~sep:"\n"
 
-let to_string_gamess =
+let to_string_gamess ?ele_array =
-    to_string_general ~fmt:Gto.Gamess ~atom_sep:""
+    to_string_general ?ele_array ~fmt:Gto.Gamess ~atom_sep:""
 
-let to_string_gaussian b =
+let to_string_gaussian ?ele_array b =
   String.concat ~sep:"\n"
-  [ to_string_general ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ]
+  [ to_string_general ?ele_array ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ]
 
 let to_string ?(fmt=Gto.Gamess) =
   match fmt with

ocaml/Basis.mli

@@ -14,7 +14,7 @@ val read_element :
   in_channel -> Nucl_number.t -> Element.t -> (Gto.t * Nucl_number.t) list
 
 (** Convert the basis to a string *)
-val to_string : ?fmt:Gto.fmt -> (Gto.t * Nucl_number.t) list -> string
+val to_string : ?fmt:Gto.fmt -> ?ele_array:Element.t array -> (Gto.t * Nucl_number.t) list -> string
 
 (** Convert the basis to an MD5 hash *)
 val to_md5 :  (Gto.t * Nucl_number.t) list -> MD5.t

plugins/All_singles/README.rst

@@ -15,6 +15,7 @@ Needed Modules
 * `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
 * `Selectors_no_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted>`_
 * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
+* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
 
 Documentation
 =============

plugins/CAS_SD/.gitignore

@@ -3,6 +3,7 @@
 .ninja_log
 AO_Basis
 Bitmask
+Davidson
 Determinants
 Electrons
 Ezfio_files

plugins/CAS_SD/README.rst

@@ -107,6 +107,7 @@ Needed Modules
 * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
 * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
 * `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS>`_
+* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
 
 Documentation
 =============
@@ -193,31 +194,6 @@ h_apply_cas_s_selected_monoexc
   Assume N_int is already provided.
 
 
-h_apply_cas_s_selected_no_skip
-  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.
-
-
-h_apply_cas_s_selected_no_skip_diexc
-  Undocumented
-
-
-h_apply_cas_s_selected_no_skip_diexcorg
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-h_apply_cas_s_selected_no_skip_diexcp
-  Undocumented
-
-
-h_apply_cas_s_selected_no_skip_monoexc
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
 h_apply_cas_sd
   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.

plugins/Full_CI/.gitignore

@@ -3,6 +3,7 @@
 .ninja_log
 AO_Basis
 Bitmask
+Davidson
 Determinants
 Electrons
 Ezfio_files
@@ -28,7 +29,6 @@ full_ci
 full_ci_no_skip
 irpf90.make
 irpf90_entities
-micro_pt2
 tags
 target_pt2
 var_pt2_ratio

plugins/Full_CI/README.rst

@@ -16,6 +16,7 @@ Needed Modules
 * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
 * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
 * `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
+* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
 
 Documentation
 =============
@@ -77,6 +78,31 @@ h_apply_fci_monoexc
   Assume N_int is already provided.
 
 
+h_apply_fci_no_selection
+  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.
+
+
+h_apply_fci_no_selection_diexc
+  Undocumented
+
+
+h_apply_fci_no_selection_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_no_selection_diexcp
+  Undocumented
+
+
+h_apply_fci_no_selection_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
 h_apply_fci_no_skip
   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.
@@ -144,118 +170,6 @@ h_apply_fci_pt2_slave_tcp
   Computes a buffer over the network
 
 
-h_apply_pt2_mono_delta_rho
-  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.
-
-
-h_apply_pt2_mono_delta_rho_diexc
-  Undocumented
-
-
-h_apply_pt2_mono_delta_rho_diexcorg
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-h_apply_pt2_mono_delta_rho_diexcp
-  Undocumented
-
-
-h_apply_pt2_mono_delta_rho_monoexc
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-h_apply_pt2_mono_di_delta_rho
-  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.
-
-
-h_apply_pt2_mono_di_delta_rho_diexc
-  Undocumented
-
-
-h_apply_pt2_mono_di_delta_rho_diexcorg
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-h_apply_pt2_mono_di_delta_rho_diexcp
-  Undocumented
-
-
-h_apply_pt2_mono_di_delta_rho_monoexc
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-h_apply_select_mono_delta_rho
-  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.
-
-
-h_apply_select_mono_delta_rho_diexc
-  Undocumented
-
-
-h_apply_select_mono_delta_rho_diexcorg
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-h_apply_select_mono_delta_rho_diexcp
-  Undocumented
-
-
-h_apply_select_mono_delta_rho_monoexc
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-h_apply_select_mono_di_delta_rho
-  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.
-
-
-h_apply_select_mono_di_delta_rho_diexc
-  Undocumented
-
-
-h_apply_select_mono_di_delta_rho_diexcorg
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-h_apply_select_mono_di_delta_rho_diexcp
-  Undocumented
-
-
-h_apply_select_mono_di_delta_rho_monoexc
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`micro_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L1>`_
-  Helper program to compute the PT2 in distributed mode.
-
-
-`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L15>`_
-  Undocumented
-
-
-`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L19>`_
-  Undocumented
-
-
 `var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/var_pt2_ratio.irp.f#L1>`_
   Undocumented
 

plugins/Full_CI_ZMQ/README.rst

@@ -0,0 +1,461 @@
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
+* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
+* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
+* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
+* `Full_CI <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI>`_
+
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L677>`_
+  Get a task from the task server
+
+
+`add_to_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L19>`_
+  Undocumented
+
+
+`assert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L25>`_
+  Undocumented
+
+
+`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L594>`_
+  Connect to the task server and obtain the worker ID
+
+
+`create_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L2>`_
+  Undocumented
+
+
+`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L637>`_
+  Disconnect from the task server
+
+
+`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L559>`_
+  End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
+
+
+`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L419>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L437>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L456>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L401>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L790>`_
+  Terminate the socket from the application to qp_run
+
+
+`fci_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L1>`_
+  Undocumented
+
+
+`fill_buffer_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L156>`_
+  Undocumented
+
+
+`fill_buffer_single <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L60>`_
+  Undocumented
+
+
+`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/full_ci_no_skip.irp.f#L1>`_
+  Undocumented
+
+
+`get_d0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L582>`_
+  Undocumented
+
+
+`get_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L413>`_
+  Undocumented
+
+
+`get_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L295>`_
+  Undocumented
+
+
+`get_m0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L279>`_
+  Undocumented
+
+
+`get_m1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L217>`_
+  Undocumented
+
+
+`get_m2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L158>`_
+  Undocumented
+
+
+`get_mask_phase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L36>`_
+  Undocumented
+
+
+`get_phase_bi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L87>`_
+  Undocumented
+
+
+`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L737>`_
+  Get a task from the task server
+
+
+h_apply_fci
+  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.
+
+
+h_apply_fci_diexc
+  Undocumented
+
+
+h_apply_fci_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_diexcp
+  Undocumented
+
+
+h_apply_fci_mono
+  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.
+
+
+h_apply_fci_mono_diexc
+  Undocumented
+
+
+h_apply_fci_mono_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_mono_diexcp
+  Undocumented
+
+
+h_apply_fci_mono_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_no_selection
+  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.
+
+
+h_apply_fci_no_selection_diexc
+  Undocumented
+
+
+h_apply_fci_no_selection_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_no_selection_diexcp
+  Undocumented
+
+
+h_apply_fci_no_selection_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_no_skip
+  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.
+
+
+h_apply_fci_no_skip_diexc
+  Undocumented
+
+
+h_apply_fci_no_skip_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_no_skip_diexcp
+  Undocumented
+
+
+h_apply_fci_no_skip_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_pt2
+  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.
+
+
+h_apply_fci_pt2_collector
+  Collects results from the selection in an array of generators
+
+
+h_apply_fci_pt2_diexc
+  Undocumented
+
+
+h_apply_fci_pt2_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_pt2_diexcp
+  Undocumented
+
+
+h_apply_fci_pt2_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_fci_pt2_slave
+  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.
+
+
+h_apply_fci_pt2_slave_inproc
+  Computes a buffer using threads
+
+
+h_apply_fci_pt2_slave_tcp
+  Computes a buffer over the network
+
+
+`integral8 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L4>`_
+  Undocumented
+
+
+`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L490>`_
+  Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
+
+
+`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L164>`_
+  Socket on which the collector and the main communicate
+
+
+`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L224>`_
+  Socket on which the results are sent. If thread is 1, use inproc
+
+
+`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L300>`_
+  Socket on which the results are sent. If thread is 1, use inproc
+
+
+`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L360>`_
+  Socket to read the state published by the Task server
+
+
+`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L126>`_
+  Socket on which the qp_run process replies
+
+
+`past_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L642>`_
+  Undocumented
+
+
+`past_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L658>`_
+  Undocumented
+
+
+`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L14>`_
+  Undocumented
+
+
+`psi_phasemask <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L14>`_
+  Undocumented
+
+
+`pull_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L122>`_
+  Undocumented
+
+
+`push_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L87>`_
+  Undocumented
+
+
+`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L19>`_
+  Address of the qp_run socket
+  Example : tcp://130.120.229.139:12345
+
+
+`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L67>`_
+  Socket which pulls the results (2)
+
+
+`run_selection_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L2>`_
+  Undocumented
+
+
+`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L19>`_
+  Undocumented
+
+
+`select_connected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L58>`_
+  Undocumented
+
+
+`select_doubles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L2>`_
+  Undocumented
+
+
+`select_singles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L3>`_
+  Select determinants connected to i_det by H
+
+
+`selection_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L167>`_
+  Undocumented
+
+
+`selection_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L1>`_
+  Helper program to compute the PT2 in distributed mode.
+
+
+`selection_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L160>`_
+  Undocumented
+
+
+`selection_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L86>`_
+  Undocumented
+
+
+`sort_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L39>`_
+  Undocumented
+
+
+`splash_p <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L107>`_
+  Undocumented
+
+
+`splash_pq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L221>`_
+  Undocumented
+
+
+`spot_hasbeen <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L305>`_
+  Undocumented
+
+
+`spot_isinwf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L684>`_
+  Undocumented
+
+
+`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L84>`_
+  Address of the master qp_run socket
+  Example : tcp://130.120.229.139:12345
+
+
+`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L708>`_
+  Get a task from the task server
+
+
+`update_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L63>`_
+  Update energy when it is received from ZMQ
+
+
+`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/var_pt2_ratio.irp.f#L1>`_
+  Undocumented
+
+
+`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L855>`_
+  Undocumented
+
+
+`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L879>`_
+  Wait for the ZMQ state to be ready
+
+
+`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L907>`_
+  Wait for the ZMQ state to be ready
+
+
+`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L8>`_
+  Context for the ZeroMQ library
+
+
+`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L813>`_
+  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.
+
+
+`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L113>`_
+  Return the value of the ZMQ port from the corresponding integer
+
+
+`zmq_port_start <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L20>`_
+  Address of the qp_run socket
+  Example : tcp://130.120.229.139:12345
+
+
+`zmq_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L109>`_
+  Undocumented
+
+
+`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L530>`_
+  Set the job to Running in QP-run
+
+
+`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L45>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_pull_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L47>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_pull_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L44>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_push_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L48>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_push_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L46>`_
+  Socket which pulls the results (2)
+
+
+`zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L49>`_
+  Socket which pulls the results (2)
+
+
+`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L482>`_
+  Threads executing work through the ZeroMQ interface
+

plugins/Full_CI_ZMQ/fci_zmq.irp.f

@@ -96,11 +96,14 @@ program fci_zmq
 
   if(do_pt2_end)then
     print*,'Last iteration only to compute the PT2'
-    threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
+    !threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
-    threshold_generators = max(threshold_generators,threshold_generators_pt2)
+    !threshold_generators = max(threshold_generators,threshold_generators_pt2)
-    TOUCH threshold_selectors threshold_generators
+    !TOUCH threshold_selectors threshold_generators
+    threshold_selectors = 1.d0
+    threshold_generators = 1d0 
     E_CI_before(1:N_states) = CI_energy(1:N_states)
-    call ZMQ_selection(0, pt2)
+    !call ZMQ_selection(0, pt2)! pour non-stochastic
+    call ZMQ_pt2(pt2)
     print *,  'Final step'
     print *,  'N_det    = ', N_det
     print *,  'N_states = ', N_states
@@ -119,6 +122,145 @@ program fci_zmq
 end
 
 
+subroutine ZMQ_pt2(pt2)
+  use f77_zmq
+  use selection_types
+  
+  implicit none
+  
+  character*(512)            :: task 
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket 
+  type(selection_buffer)         :: b
+  integer, external              :: omp_get_thread_num
+  double precision, intent(out)  :: pt2(N_states)
+
+  
+  double precision, allocatable :: pt2_detail(:,:), comb(:)
+  logical, allocatable :: computed(:)
+  integer, allocatable :: tbc(:)
+  integer :: i, j, Ncomb, generator_per_task, i_generator_end
+  integer, external :: pt2_find
+  
+  double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
+  double precision, external :: omp_get_wtime 
+  double precision :: time0, time
+
+  allocate(pt2_detail(N_states, N_det_generators), comb(100000), computed(N_det_generators), tbc(0:N_det_generators))
+  provide nproc
+
+  !call random_seed()
+  
+  computed = .false.
+  tbc(0) = first_det_of_comb - 1
+  do i=1, tbc(0)
+    tbc(i) = i
+    computed(i) = .true.
+  end do
+  
+  pt2_detail = 0d0
+
+  time0 = omp_get_wtime()
+  print *, "grep - time - avg - err - n_combs"
+  do while(.true.)
+  
+  call new_parallel_job(zmq_to_qp_run_socket,"pt2")
+  call zmq_put_psi(zmq_to_qp_run_socket,1,ci_electronic_energy,size(ci_electronic_energy))
+  call zmq_set_running(zmq_to_qp_run_socket)
+  call create_selection_buffer(1, 1*2, b)
+   
+
+
+
+
+
+  call get_carlo_workbatch(1d-3, computed, comb, Ncomb, tbc)
+  generator_per_task = 1 ! tbc(0)/300 + 1
+  print *, 'TASKS REVERSED'
+  !do i=1,tbc(0),generator_per_task
+  do i=1,tbc(0) ! generator_per_task
+    i_generator_end = min(i+generator_per_task-1, tbc(0))
+    !print *, "TASK", (i_generator_end-i+1), tbc(i:i_generator_end)
+    if(i > 10) then
+      integer :: zero
+      zero = 0
+      write(task,*) (i_generator_end-i+1), zero, tbc(i:i_generator_end)
+      call add_task_to_taskserver(zmq_to_qp_run_socket,task)
+    else
+      do j=1,8
+        write(task,*) (i_generator_end-i+1), j, tbc(i:i_generator_end)
+        call add_task_to_taskserver(zmq_to_qp_run_socket,task)
+      end do
+    end if
+  end do
+
+  print *, "tasked" 
+  !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2)  PRIVATE(i) NUM_THREADS(nproc+1)
+    i = omp_get_thread_num()
+    if (i==0) then
+      call pt2_collector(b, pt2_detail)
+    else
+      call pt2_slave_inproc(i)
+    endif
+  !$OMP END PARALLEL
+  call end_parallel_job(zmq_to_qp_run_socket, 'pt2')
+  double precision :: E0, avg, eqt
+  call do_carlo(tbc, Ncomb, comb, pt2_detail, sumabove, sum2above, Nabove)
+  !END LOOP?
+  integer :: tooth
+  call get_first_tooth(computed, tooth)
+  !print *, "TOOTH ", tooth 
+  
+  !!! ASSERT
+  !do i=1,first_det_of_teeth(tooth)
+  !  if(not(computed(i))) stop "deter non calc"
+  !end do
+  !logical :: ok
+  !ok = .false.
+  !do i=first_det_of_teeth(tooth), first_det_of_teeth(tooth+1)
+  !  if(not(computed(i))) ok = .true.
+  !end do
+  !if(not(ok)) stop "not OK..."
+  !!!!!
+  double precision :: prop
+  if(Nabove(tooth) >= 30) then
+    E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
+    prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - cweight(first_det_of_teeth(tooth)-1))
+    prop = prop / weight(first_det_of_teeth(tooth))
+    E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop
+    avg = E0 + (sumabove(tooth) / Nabove(tooth))
+    eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
+    time = omp_get_wtime()
+    print "(A, 5(E15.7))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth)
+  else
+    print *, Nabove(tooth), "< 30 combs"
+  end if
+  tbc(0) = 0
+  end do
+
+  pt2 = 0d0
+end subroutine
+
+
+subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, sumabove, sum2above, Nabove)
+  integer, intent(in) :: tbc(0:N_det_generators), Ncomb
+  double precision, intent(in) :: comb(Ncomb), pt2_detail(N_states, N_det_generators)
+  double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
+  integer :: i, dets(comb_teeth)
+  double precision :: myVal, myVal2
+
+
+  do i=1,Ncomb
+    call get_comb(comb(i), dets)
+    myVal = 0d0
+    myVal2 = 0d0
+    do j=comb_teeth,1,-1
+      myVal += pt2_detail(1, dets(j)) / weight(dets(j)) * comb_step
+      sumabove(j) += myVal
+      sum2above(j) += myVal**2
+      Nabove(j) += 1
+    end do
+  end do
+end subroutine
 
 
 subroutine ZMQ_selection(N_in, pt2)
@@ -136,43 +278,38 @@ subroutine ZMQ_selection(N_in, pt2)
   double precision, intent(out)  :: pt2(N_states)
   
   
-  if (.True.) then
+  N = max(N_in,1)
-    PROVIDE pt2_e0_denominator
+  provide nproc
-    N = max(N_in,1)
+  provide ci_electronic_energy
-    provide nproc
+  call new_parallel_job(zmq_to_qp_run_socket,"selection")
-    call new_parallel_job(zmq_to_qp_run_socket,"selection")
+  call zmq_put_psi(zmq_to_qp_run_socket,1,ci_electronic_energy,size(ci_electronic_energy))
-    call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
+  call zmq_set_running(zmq_to_qp_run_socket)
-    call zmq_set_running(zmq_to_qp_run_socket)
+  call create_selection_buffer(N, N*2, b)
-    call create_selection_buffer(N, N*2, b)
-  endif
 
   integer :: i_generator, i_generator_start, i_generator_max, step
 !  step = int(max(1.,10*elec_num/mo_tot_num)
 
   step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
   step = max(1,step)
-  do i= 1, N_det_generators,step
+  do i= N_det_generators, 1, -step
-    i_generator_start = i
+    i_generator_start = max(i-step+1,1)
-    i_generator_max = min(i+step-1,N_det_generators)
+    i_generator_max = i
     write(task,*) i_generator_start, i_generator_max, 1, N
     call add_task_to_taskserver(zmq_to_qp_run_socket,task)
   end do
 
-  !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2)  PRIVATE(i) NUM_THREADS(nproc+1)
+    !$OMP PARALLEL DEFAULT(none)  SHARED(b, pt2)  PRIVATE(i) NUM_THREADS(nproc+1) shared(ci_electronic_energy_is_built, n_det_generators_is_built, n_states_is_built, n_int_is_built, nproc_is_built)
-  i = omp_get_thread_num()
+      i = omp_get_thread_num()
-  if (i==0) then
+      if (i==0) then
-    call selection_collector(b, pt2)
+        call selection_collector(b, pt2)
-  else
+      else
-    call selection_slave_inproc(i)
+        call selection_slave_inproc(i)
-  endif
+      endif
   !$OMP END PARALLEL
   call end_parallel_job(zmq_to_qp_run_socket, 'selection') 
   if (N_in > 0) then
     call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
     call copy_H_apply_buffer_to_wf()
-    if (s2_eig) then
-      call make_s2_eigenfunction
-    endif
   endif
 end subroutine
 
@@ -181,9 +318,75 @@ subroutine selection_slave_inproc(i)
   implicit none
   integer, intent(in)            :: i
 
-  call run_selection_slave(1,i,pt2_e0_denominator)
+  call run_selection_slave(1,i,ci_electronic_energy)
 end
 
+subroutine pt2_slave_inproc(i)
+  implicit none
+  integer, intent(in)            :: i
+
+  call run_pt2_slave(1,i,ci_electronic_energy)
+end
+
+subroutine pt2_collector(b, pt2_detail)
+  use f77_zmq
+  use selection_types
+  use bitmasks
+  implicit none
+
+
+  type(selection_buffer), intent(inout) :: b
+  double precision, intent(inout)       :: pt2_detail(N_states, N_det)
+  double precision                   :: pt2_mwen(N_states, N_det)
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
+
+  integer(ZMQ_PTR), external     :: new_zmq_pull_socket
+  integer(ZMQ_PTR)               :: zmq_socket_pull
+
+  integer :: msg_size, rc, more
+  integer :: acc, i, j, robin, N, ntask
+  double precision, allocatable :: val(:)
+  integer(bit_kind), allocatable :: det(:,:,:)
+  integer, allocatable :: task_id(:)
+  integer :: done, Nindex
+  integer, allocatable :: index(:)
+  real :: time, time0
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+  zmq_socket_pull = new_zmq_pull_socket()
+  allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det), index(N_det))
+  done = 0
+  more = 1
+  !pt2_detail = 0d0
+  call CPU_TIME(time0)
+  do while (more == 1)
+    call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask)
+    do i=1,Nindex
+      pt2_detail(:, index(i)) += pt2_mwen(:,i)
+    end do
+    
+    !do i=1, N
+    !  call add_to_selection_buffer(b, det(1,1,i), val(i))
+    !end do
+
+    do i=1, ntask
+      if(task_id(i) == 0) then
+          print *,  "Error in collector"
+      endif
+      call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
+    end do
+    done += ntask
+    call CPU_TIME(time)
+!    print *, "DONE" , done, time - time0
+  end do
+
+
+  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+  call end_zmq_pull_socket(zmq_socket_pull)
+  call sort_selection_buffer(b)
+end subroutine
+
+
 subroutine selection_collector(b, pt2)
   use f77_zmq
   use selection_types
@@ -238,3 +441,194 @@ subroutine selection_collector(b, pt2)
   call sort_selection_buffer(b)
 end subroutine
 
+
+
+integer function pt2_find(v, w)
+  implicit none
+  double precision :: v, w(N_det)
+  integer :: i,l,h
+
+  l = 0
+  h = N_det-1
+
+  do while(h >= l)
+    i = (h+l)/2
+    if(w(i+1) > v) then
+      h = i-1
+    else
+      l = i+1
+    end if
+  end do
+  pt2_find = l+1
+end function
+
+
+BEGIN_PROVIDER [ integer, comb_teeth ]
+  implicit none
+  comb_teeth = 100
+END_PROVIDER
+
+
+
+subroutine get_first_tooth(computed, first_teeth)
+  implicit none
+  logical, intent(in) :: computed(N_det_generators)
+  integer, intent(out) :: first_teeth
+  integer :: i
+
+  first_teeth = 1
+  do i=first_det_of_comb, N_det_generators
+    if(not(computed(i))) then
+      first_teeth = i
+      exit
+    end if
+  end do
+  
+  do i=comb_teeth, 1, -1
+    if(first_det_of_teeth(i) < first_teeth) then
+      first_teeth = i
+      exit
+    end if
+  end do
+end subroutine
+
+
+subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc)
+  implicit none
+  double precision, intent(in) :: maxWorkload
+  double precision, intent(out) :: comb(N_det_generators)
+  integer, intent(inout) :: tbc(0:N_det_generators)
+  integer, intent(out) :: Ncomb
+  logical, intent(inout) :: computed(N_det_generators)
+  integer :: i, dets(comb_teeth)
+  double precision :: myWorkload
+  
+  myWorkload = 0d0
+  
+  do i=1,size(comb)
+    call RANDOM_NUMBER(comb(i))
+    comb(i) = comb(i) * comb_step
+    call add_comb(comb(i), computed, tbc, myWorkload)
+    Ncomb = i
+    if(myWorkload > maxWorkload .and. i >= 50) exit
+  end do
+  call reorder_tbc(tbc)
+end subroutine
+
+
+subroutine reorder_tbc(tbc)
+  implicit none
+  integer, intent(inout) :: tbc(0:N_det_generators)
+  logical, allocatable :: ltbc(:)
+  integer :: i, ci
+
+  allocate(ltbc(N_det_generators))
+  ltbc = .false.
+  do i=1,tbc(0)
+    ltbc(tbc(i)) = .true.
+  end do
+
+  ci = 0
+  do i=1,N_det_generators
+    if(ltbc(i)) then
+      ci += 1
+      tbc(ci) = i
+    end if
+  end do
+end subroutine
+
+
+subroutine get_comb(stato, dets)
+  implicit none
+  double precision, intent(in) :: stato
+  integer, intent(out) :: dets(comb_teeth)
+  double precision :: curs
+  integer :: j
+  integer, external :: pt2_find
+
+  curs = 1d0 - stato
+  do j = comb_teeth, 1, -1
+    dets(j) = pt2_find(curs, cweight)
+    curs -= comb_step
+  end do
+end subroutine
+
+
+subroutine add_comb(comb, computed, tbc, workload)
+  implicit none
+  double precision, intent(in) :: comb
+  logical, intent(inout) :: computed(N_det_generators)
+  double precision, intent(inout) :: workload
+  integer, intent(inout) :: tbc(0:N_det_generators)
+  integer :: i, dets(comb_teeth)
+  
+  call get_comb(comb, dets)
+  
+  do i = 1, comb_teeth
+    if(not(computed(dets(i)))) then
+      tbc(0) += 1
+      tbc(tbc(0)) = dets(i)
+      workload += comb_workload(dets(i))
+      computed(dets(i)) = .true.
+    end if
+  end do
+end subroutine
+
+
+
+ BEGIN_PROVIDER [ double precision, weight, (N_det_generators) ]
+&BEGIN_PROVIDER [ double precision, cweight, (N_det_generators) ]
+&BEGIN_PROVIDER [ double precision, comb_workload, (N_det_generators) ]
+&BEGIN_PROVIDER [ double precision, comb_step ]
+&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth+1) ]
+&BEGIN_PROVIDER [ integer, first_det_of_comb ]
+  implicit none
+  integer :: i
+  double precision :: norm_left, stato
+  integer, external :: pt2_find  
+
+  weight(1) = psi_coef_generators(1,1)**2
+  cweight(1) = psi_coef_generators(1,1)**2
+  
+  do i=2,N_det_generators
+    weight(i) = psi_coef_generators(i,1)**2
+    cweight(i) = cweight(i-1) + psi_coef_generators(i,1)**2
+  end do
+  
+  weight = weight / cweight(N_det_generators)
+  cweight = cweight / cweight(N_det_generators)
+  comb_workload = 1d0 / dfloat(N_det_generators)
+  
+  norm_left = 1d0
+  
+  comb_step = 1d0/dfloat(comb_teeth)
+  do i=1,N_det_generators
+    if(weight(i)/norm_left < comb_step/2d0) then
+      first_det_of_comb = i
+      exit
+    end if
+    norm_left -= weight(i)
+  end do
+  
+  comb_step = 1d0 / dfloat(comb_teeth) * (1d0 - cweight(first_det_of_comb-1))
+  
+  stato = 1d0 - comb_step! + 1d-5
+  do i=comb_teeth, 1, -1
+    first_det_of_teeth(i) = pt2_find(stato, cweight)
+    stato -= comb_step
+  end do
+  first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
+  first_det_of_teeth(1) = first_det_of_comb
+  if(first_det_of_teeth(1) /= first_det_of_comb) stop "comb provider"
+  
+END_PROVIDER
+
+
+
+
+
+
+
+
+
+

plugins/Full_CI_ZMQ/pt2_slave.irp.f

@@ -0,0 +1,93 @@
+program pt2_slave
+  implicit none
+  BEGIN_DOC
+! Helper program to compute the PT2 in distributed mode.
+  END_DOC
+
+  read_wf = .False.
+  SOFT_TOUCH read_wf
+  call provide_everything
+  call switch_qp_run_to_master
+  call run_wf
+end
+
+subroutine provide_everything
+  PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
+!   PROVIDE ci_electronic_energy mo_tot_num N_int
+end
+
+subroutine run_wf
+  use f77_zmq
+  implicit none
+
+  integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
+  integer(ZMQ_PTR) :: zmq_to_qp_run_socket
+  double precision :: energy(N_states_diag)
+  character*(64) :: states(1)
+  integer :: rc, i
+  
+  call provide_everything
+  
+  zmq_context = f77_zmq_ctx_new ()
+  states(1) = 'pt2'
+
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+
+  do
+
+    call wait_for_states(states,zmq_state,1)
+
+    if(trim(zmq_state) == 'Stopped') then
+
+      exit
+
+    else if (trim(zmq_state) == 'pt2') then
+
+      ! Selection
+      ! ---------
+
+      print *,  'PT2'
+      call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states_diag)
+  
+      !$OMP PARALLEL PRIVATE(i)
+      i = omp_get_thread_num()
+      call pt2_slave_tcp(i, energy)
+      !$OMP END PARALLEL
+      print *,  'PT2 done'
+
+    endif
+
+  end do
+end
+
+subroutine update_energy(energy)
+  implicit none
+  double precision, intent(in) :: energy(N_states_diag)
+  BEGIN_DOC
+! Update energy when it is received from ZMQ
+  END_DOC
+  integer :: j,k
+  do j=1,N_states
+    do k=1,N_det
+      CI_eigenvectors(k,j) = psi_coef(k,j)
+    enddo
+  enddo
+  call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
+  if (.True.) then
+    do k=1,size(ci_electronic_energy)
+      ci_electronic_energy(k) = energy(k)
+    enddo
+    TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
+  endif
+
+  call write_double(6,ci_energy,'Energy')
+end
+
+subroutine pt2_slave_tcp(i,energy)
+  implicit none
+  double precision, intent(in) :: energy(N_states_diag)
+  integer, intent(in)            :: i
+
+  call run_pt2_slave(0,i,energy)
+end
+

plugins/Full_CI_ZMQ/run_pt2_slave.irp.f

@@ -0,0 +1,168 @@
+
+subroutine run_pt2_slave(thread,iproc,energy)
+  use f77_zmq
+  use selection_types
+  implicit none
+
+  double precision, intent(in)    :: energy(N_states_diag)
+  integer,  intent(in)            :: thread, iproc
+  integer                        :: rc, i
+
+  integer                        :: worker_id, task_id(1), ctask, ltask
+  character*(1000000)                :: task
+
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
+
+  integer(ZMQ_PTR), external     :: new_zmq_push_socket
+  integer(ZMQ_PTR)               :: zmq_socket_push
+
+  type(selection_buffer) :: buf, buf2
+  logical :: done
+
+  double precision :: pt2(N_states)
+  double precision,allocatable :: pt2_detail(:,:)
+  integer,allocatable :: index(:)
+  integer :: Nindex
+
+  allocate(pt2_detail(N_states, N_det), index(N_det))
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+  zmq_socket_push      = new_zmq_push_socket(thread)
+  call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
+  if(worker_id == -1) then
+    print *, "WORKER -1"
+    call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+    call end_zmq_push_socket(zmq_socket_push,thread)
+    return
+  end if
+  buf%N = 0
+  ctask = 1
+  pt2 = 0d0
+  pt2_detail = 0d0
+  do
+    call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task)
+
+    done = task_id(ctask) == 0
+    if (done) then
+      ctask = ctask - 1
+    else
+      integer :: i_generator, i_i_generator, N, subset
+      read (task,*) Nindex
+      read (task,*) Nindex, subset, index(:Nindex)
+      
+      !!!!!
+      N=1
+      !!!!!
+      if(buf%N == 0) then
+        ! Only first time 
+        call create_selection_buffer(N, N*2, buf)
+        call create_selection_buffer(N, N*3, buf2)
+      else
+        if(N /= buf%N) stop "N changed... wtf man??"
+      end if
+      do i_i_generator=1, Nindex
+        i_generator = index(i_i_generator)
+        call select_connected(i_generator,energy,pt2_detail(1, i_i_generator),buf,subset)
+        pt2(:) += pt2_detail(:, i_generator)
+      enddo
+    endif
+
+    if(done .or. ctask == size(task_id)) then
+      if(buf%N == 0 .and. ctask > 0) stop "uninitialized selection_buffer"
+      do i=1, ctask
+         call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
+      end do
+      if(ctask > 0) then
+        call push_pt2_results(zmq_socket_push, Nindex, index, pt2_detail, task_id(1), ctask)
+        !print *, "pushed ", index(:Nindex)
+        do i=1,buf%cur
+          call add_to_selection_buffer(buf2, buf%det(1,1,i), buf%val(i))
+        enddo
+        call sort_selection_buffer(buf2)
+        buf%mini = buf2%mini
+        pt2 = 0d0
+        pt2_detail(:,:Nindex) = 0d0
+        buf%cur = 0
+      end if
+      ctask = 0
+    end if
+
+    if(done) exit
+    ctask = ctask + 1
+  end do
+  call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
+  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+  call end_zmq_push_socket(zmq_socket_push,thread)
+end subroutine
+
+
+subroutine push_pt2_results(zmq_socket_push, N, index, pt2_detail, task_id, ntask)
+  use f77_zmq
+  use selection_types
+  implicit none
+
+  integer(ZMQ_PTR), intent(in)   :: zmq_socket_push
+  double precision, intent(in)   :: pt2_detail(N_states, N_det)
+  integer, intent(in) :: ntask, N, index(N), task_id(*)
+  integer :: rc
+
+
+  rc = f77_zmq_send( zmq_socket_push, N, 4, ZMQ_SNDMORE)
+  if(rc /= 4) stop "push"
+
+  rc = f77_zmq_send( zmq_socket_push, index, 4*N, ZMQ_SNDMORE)
+  if(rc /= 4*N) stop "push"
+
+
+  rc = f77_zmq_send( zmq_socket_push, pt2_detail, 8*N_states*N, ZMQ_SNDMORE)
+  if(rc /= 8*N_states*N) stop "push"
+
+  rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE)
+  if(rc /= 4) stop "push"
+
+  rc = f77_zmq_send( zmq_socket_push, task_id(1), ntask*4, 0)
+  if(rc /= 4*ntask) stop "push"
+
+! Activate is zmq_socket_push is a REQ
+!  rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0)
+end subroutine
+
+
+subroutine pull_pt2_results(zmq_socket_pull, N, index, pt2_detail, task_id, ntask)
+  use f77_zmq
+  use selection_types
+  implicit none
+  integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull
+  double precision, intent(inout) :: pt2_detail(N_states, N_det)
+  integer, intent(out) :: index(N_det)
+  integer, intent(out) :: N, ntask, task_id(*)
+  integer :: rc, rn, i
+
+  rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
+  if(rc /= 4) stop "pull"
+
+  rc = f77_zmq_recv( zmq_socket_pull, index, 4*N, 0)
+  if(rc /= 4*N) stop "pull"
+
+  rc = f77_zmq_recv( zmq_socket_pull, pt2_detail, N_states*8*N, 0)
+  if(rc /= 8*N_states*N) stop "pull"
+
+  rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0)
+  if(rc /= 4) stop "pull"
+
+  rc = f77_zmq_recv( zmq_socket_pull, task_id(1), ntask*4, 0)
+  if(rc /= 4*ntask) stop "pull"
+
+! Activate is zmq_socket_pull is a REP
+!  rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0)
+end subroutine
+ 
+ 
+BEGIN_PROVIDER [ double precision, pt2_workload, (N_det) ]
+  integer :: i
+  do i=1,N_det
+    pt2_workload(:) = dfloat(N_det - i + 1)**2
+  end do
+  pt2_workload = pt2_workload / sum(pt2_workload)
+END_PROVIDER
+            

plugins/Full_CI_ZMQ/run_selection_slave.irp.f

@@ -53,7 +53,7 @@ subroutine run_selection_slave(thread,iproc,energy)
       !print *, "psi_selectors_coef ", psi_selectors_coef(N_det_selectors-5:N_det_selectors, 1)
       !call debug_det(psi_selectors(1,1,N_det_selectors), N_int)
       do i_generator=i_generator_start,i_generator_max,step
-        call select_connected(i_generator,energy,pt2,buf)
+        call select_connected(i_generator,energy,pt2,buf,0)
       enddo
     endif
 

plugins/Full_CI_ZMQ/selection.irp.f

@@ -67,11 +67,11 @@ subroutine get_mask_phase(det, phasemask)
 end subroutine
 
 
-subroutine select_connected(i_generator,E0,pt2,b)
+subroutine select_connected(i_generator,E0,pt2,b,subset)
   use bitmasks
   use selection_types
   implicit none
-  integer, intent(in)            :: i_generator
+  integer, intent(in)            :: i_generator, subset
   type(selection_buffer), intent(inout) :: b
   double precision, intent(inout)  :: pt2(N_states)
   integer :: k,l
@@ -90,8 +90,7 @@ subroutine select_connected(i_generator,E0,pt2,b)
       particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
 
     enddo
-    call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
+    call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b,subset)
-    call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
   enddo
 end subroutine
 
@@ -116,164 +115,6 @@ end subroutine
 
 
 
-! Selection single
-! ----------------
-
-subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf)
-  use bitmasks
-  use selection_types
-  implicit none
-  BEGIN_DOC
-! Select determinants connected to i_det by H
-  END_DOC
-  integer, intent(in)             :: i_gen
-  integer(bit_kind), intent(in)   :: hole_mask(N_int,2), particle_mask(N_int,2)
-  double precision, intent(in)    :: fock_diag_tmp(mo_tot_num)
-  double precision, intent(in)    :: E0(N_states)
-  double precision, intent(inout) :: pt2(N_states)
-  type(selection_buffer), intent(inout) :: buf
-  
-  double precision                :: vect(N_states, mo_tot_num)
-  logical                         :: bannedOrb(mo_tot_num)
-  integer                         :: i, j, k
-  integer                         :: h1,h2,s1,s2,i1,i2,ib,sp
-  integer(bit_kind)               :: hole(N_int,2), particle(N_int,2), mask(N_int, 2)
-  logical                         :: fullMatch, ok
-  
-  
-  do k=1,N_int
-    hole    (k,1) = iand(psi_det_generators(k,1,i_gen), hole_mask(k,1))
-    hole    (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2))
-    particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1))
-    particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2))
-  enddo
-
-  ! Create lists of holes and particles
-  ! -----------------------------------
-
-  integer                        :: N_holes(2), N_particles(2)
-  integer                        :: hole_list(N_int*bit_kind_size,2)
-  integer                        :: particle_list(N_int*bit_kind_size,2)
-
-  call bitstring_to_list_ab(hole    , hole_list    , N_holes    , N_int)
-  call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
-
-  do sp=1,2
-    do i=1, N_holes(sp)
-      h1 = hole_list(i,sp)
-      call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int)
-      bannedOrb = .true.
-      do j=1,N_particles(sp)
-        bannedOrb(particle_list(j, sp)) = .false.
-      end do
-      call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch)
-      if(fullMatch) cycle
-      vect = 0d0
-      call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_phasemask(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, vect)
-      call fill_buffer_single(i_gen, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf)
-    end do
-  enddo
-end subroutine
-
-
-subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf)
-  use bitmasks
-  use selection_types
-  implicit none
-  
-  integer, intent(in) :: i_generator, sp, h1
-  double precision, intent(in) :: vect(N_states, mo_tot_num)
-  logical, intent(in) :: bannedOrb(mo_tot_num)
-  double precision, intent(in)           :: fock_diag_tmp(mo_tot_num)
-  double precision, intent(in)    :: E0(N_states)
-  double precision, intent(inout) :: pt2(N_states)
-  type(selection_buffer), intent(inout) :: buf
-  logical :: ok
-  integer :: s1, s2, p1, p2, ib, istate
-  integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
-  double precision :: e_pert, delta_E, val, Hii, max_e_pert, tmp
-  double precision, external :: diag_H_mat_elem_fock
-  
-  
-  call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int)
-  
-  do p1=1,mo_tot_num
-    if(bannedOrb(p1)) cycle
-    if(vect(1, p1) == 0d0) cycle
-    call apply_particle(mask, sp, p1, det, ok, N_int)
-    
-    
-    Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
-    max_e_pert = 0d0
-    
-    do istate=1,N_states
-      val = vect(istate, p1) + vect(istate, p1)
-      delta_E = E0(istate) - Hii
-      tmp = dsqrt(delta_E * delta_E + val * val)
-      if (delta_E < 0.d0) then
-        tmp = -tmp
-      endif
-      e_pert = 0.5d0 * ( tmp - delta_E)
-      pt2(istate) += e_pert
-      if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert
-    end do
-    
-    if(dabs(max_e_pert) > buf%mini) call add_to_selection_buffer(buf, det, max_e_pert)
-  end do
-end subroutine
-
-
-subroutine splash_p(mask, sp, det, phasemask, coefs, N_sel, bannedOrb, vect)
-  use bitmasks
-  implicit none
-
-  integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int,2,N_sel)
-  integer(1), intent(in) :: phasemask(N_int*bit_kind_size, 2, N_sel)
-  double precision, intent(in) :: coefs(N_states, N_sel)
-  integer, intent(in) :: sp, N_sel
-  logical, intent(inout) :: bannedOrb(mo_tot_num)
-  double precision, intent(inout)     :: vect(N_states, mo_tot_num)
-
-  integer :: i, j, h(0:2,2), p(0:3,2), nt
-  integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
-  
-  do i=1,N_int
-    negMask(i,1) = not(mask(i,1))
-    negMask(i,2) = not(mask(i,2))
-  end do
-
-  do i=1, N_sel
-    nt = 0
-    do j=1,N_int
-      mobMask(j,1) = iand(negMask(j,1), det(j,1,i))
-      mobMask(j,2) = iand(negMask(j,2), det(j,2,i))
-      nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
-    end do
-
-    if(nt > 3) cycle
-      
-    do j=1,N_int
-      perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
-      perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
-    end do
-
-    call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int)
-    call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int)
-
-    call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int)
-    call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int)
-    
-    if(nt == 3) then
-      call get_m2(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i))
-    else if(nt == 2) then
-      call get_m1(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i))
-    else
-      call get_m0(det(1,1,i), phasemask(1,1,i), bannedOrb, vect, mask, h, p, sp, coefs(1, i))
-    end if
-  end do
-end subroutine
-
-
 subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
   use bitmasks
   implicit none
@@ -420,67 +261,12 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
   end do
 end subroutine
 
-
+subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset)
-subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch)
-  use bitmasks
-  implicit none
-  
-  integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N)
-  integer, intent(in) :: i_gen, N, sp
-  logical, intent(inout) :: banned(mo_tot_num)
-  logical, intent(out) :: fullMatch
-
-
-  integer :: i, j, na, nb, list(3), nt
-  integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2)
-
-  fullMatch = .false.
-
-  do i=1,N_int
-    negMask(i,1) = not(mask(i,1))
-    negMask(i,2) = not(mask(i,2))
-  end do
-
-  genl : do i=1, N
-    nt = 0
-    
-    do j=1, N_int
-      myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1))
-      myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2))
-      nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2))
-    end do
-    
-    if(nt > 3) cycle
-    
-    if(nt <= 2 .and. i < i_gen) then
-      fullMatch = .true.
-      return
-    end if
-    
-    call bitstring_to_list(myMask(1,sp), list(1), na, N_int)
-    
-    if(nt == 3 .and. i < i_gen) then
-      do j=1,na
-        banned(list(j)) = .true.
-      end do
-    else if(nt == 1 .and. na == 1) then
-      banned(list(1)) = .true.
-    end if
-  end do genl
-end subroutine
-
-
-
-
-! Selection double
-! ----------------
- 
-subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf)
   use bitmasks
   use selection_types
   implicit none
   
-  integer, intent(in)            :: i_generator
+  integer, intent(in)            :: i_generator, subset
   integer(bit_kind), intent(in)  :: hole_mask(N_int,2), particle_mask(N_int,2)
   double precision, intent(in)   :: fock_diag_tmp(mo_tot_num)
   double precision, intent(in)   :: E0(N_states)
@@ -496,6 +282,13 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
   integer,allocatable               :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:)
   integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
   
+  logical :: monoAdo, monoBdo;
+  integer :: maskInd
+  maskInd = -1
+
+  monoAdo = .true.
+  monoBdo = .true.
+  
   allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det))
   allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), interesting(0:N_det_selectors), fullinteresting(0:N_det))
   
@@ -544,6 +337,19 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
         
   do s1=1,2
     do i1=N_holes(s1),1,-1   ! Generate low excitations first
+      !if(subset /= 0 .and. mod(maskInd, 10) /= (subset-1)) then
+      !  maskInd += 1
+      !  cycle
+      !end if
+      maskInd += 1
+
+
+
+
+      if(subset == 0 .or. mod(maskInd, 8) == (subset-1)) then
+      
+      
+      
       h1 = hole_list(i1,s1)
       call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
       
@@ -592,43 +398,65 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
         end if
       end do
       
+
+
+
+
+      end if
+
+
+
       do s2=s1,2
         sp = s1
+        
         if(s1 /= s2) sp = 3
         
         ib = 1
         if(s1 == s2) ib = i1+1
+        monoAdo = .true.
         do i2=N_holes(s2),ib,-1   ! Generate low excitations first
-          
-          h2 = hole_list(i2,s2)
-          call apply_hole(pmask, s2,h2, mask, ok, N_int)
-          
           logical                        :: banned(mo_tot_num, mo_tot_num,2)
           logical                        :: bannedOrb(mo_tot_num, 2)
           
-          banned = .false.
+          if(subset == 0 .or. mod(maskInd, 8) == (subset-1)) then
-          
+            h2 = hole_list(i2,s2)
-          call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
+            call apply_hole(pmask, s2,h2, mask, ok, N_int)
-          
+            banned = .false.
-          if(fullMatch) cycle
+            bannedOrb(1:mo_tot_num, 1:2) = .true.
-          
+            do s3=1,2
-          bannedOrb(1:mo_tot_num, 1:2) = .true.
+              do i=1,N_particles(s3)
-          do s3=1,2
+                bannedOrb(particle_list(i,s3), s3) = .false.
-            do i=1,N_particles(s3)
+              enddo
-              bannedOrb(particle_list(i,s3), s3) = .false.
             enddo
-          enddo
           
-          mat = 0d0
+            if(s1 /= s2) then
-          call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
+              if(monoBdo) then
-          call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
+                bannedOrb(h1,s1) = .false.
+              end if
+              if(monoAdo) then
+                bannedOrb(h2,s2) = .false.
+                monoAdo = .false.
+              end if
+            end if
+         
+          
+            call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
+            if(fullMatch) cycle
+          
+            mat = 0d0
+            call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
+
+            call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
+          end if
         enddo
+        if(s1 /= s2) monoBdo = .false.
       enddo
     enddo
   enddo
 end subroutine
 
 
+
 subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
   use bitmasks
   use selection_types

plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f

@@ -0,0 +1,105 @@
+program fci_zmq
+  implicit none
+  integer                        :: i,j,k
+  logical, external              :: detEq
+  
+  double precision, allocatable  :: pt2(:)
+  integer                        :: Nmin, Nmax
+  integer                        :: n_det_before, to_select
+  double precision               :: threshold_davidson_in, ratio, E_ref
+
+  double precision, allocatable  :: psi_coef_ref(:,:)
+  integer(bit_kind), allocatable :: psi_det_ref(:,:,:)
+
+  
+  allocate (pt2(N_states))
+  
+  pt2 = 1.d0
+  threshold_davidson_in = threshold_davidson
+  threshold_davidson = threshold_davidson_in * 100.d0
+  SOFT_TOUCH threshold_davidson 
+  
+  ! Stopping criterion is the PT2max
+
+  double precision               :: E_CI_before(N_states)
+  do while (dabs(pt2(1)) > pt2_max)
+    print *,  'N_det          = ', N_det
+    print *,  'N_states       = ', N_states
+    do k=1, N_states
+      print*,'State ',k
+      print *,  'PT2            = ', pt2(k)
+      print *,  'E              = ', CI_energy(k)
+      print *,  'E(before)+PT2  = ', E_CI_before(k)+pt2(k)
+    enddo
+    print *,  '-----'
+    E_CI_before(1:N_states) = CI_energy(1:N_states)
+    call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+
+    n_det_before = N_det
+    to_select = N_det
+    to_select = max(64-to_select, to_select)
+    call ZMQ_selection(to_select, pt2)
+    
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    call diagonalize_CI
+    call save_wavefunction
+    call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+  enddo
+
+  threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
+  threshold_generators = max(threshold_generators,threshold_generators_pt2)
+  threshold_davidson = threshold_davidson_in
+  TOUCH threshold_selectors threshold_generators threshold_davidson
+  call diagonalize_CI
+  call ZMQ_selection(0, pt2)
+
+  E_ref = CI_energy(1) + pt2(1)
+  print *,  'Est FCI   = ', E_ref
+
+  Nmax = N_det
+  Nmin = 2
+  allocate (psi_coef_ref(size(psi_coef_sorted,1),size(psi_coef_sorted,2)))
+  allocate (psi_det_ref(N_int,2,size(psi_det_sorted,3)))
+  psi_coef_ref = psi_coef_sorted
+  psi_det_ref = psi_det_sorted
+  psi_det = psi_det_sorted
+  psi_coef = psi_coef_sorted
+  TOUCH psi_coef psi_det
+  do while (Nmax-Nmin > 1)
+    psi_coef = psi_coef_ref
+    psi_det  = psi_det_ref
+    TOUCH psi_det psi_coef
+    call diagonalize_CI
+    ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
+    if (ratio < var_pt2_ratio) then
+        Nmin = N_det
+    else
+        Nmax = N_det
+    endif
+    N_det = Nmin + (Nmax-Nmin)/2
+    print *,  '-----'
+    print *,  'Det min, Det max: ', Nmin, Nmax
+    print *,  'Ratio           : ', ratio, '  ~  ', var_pt2_ratio
+    print *,  'N_det     = ', N_det
+    print *,  'E         = ', CI_energy(1)
+  enddo
+  call ZMQ_selection(0, pt2)
+  print *,  '------'
+  print *,  'HF_energy = ', HF_energy
+  print *,  'Est FCI   = ', E_ref
+  print *,  'E         = ', CI_energy(1)
+  print *,  'PT2       = ', pt2(1)
+  print *,  'E+PT2     = ', CI_energy(1)+pt2(1)
+
+  E_CI_before(1:N_states) = CI_energy(1:N_states)
+  call save_wavefunction
+  call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+  call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
+end
+
+
+
+

plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f

@@ -0,0 +1,95 @@
+program fci_zmq
+  implicit none
+  integer                        :: i,j,k
+  logical, external              :: detEq
+  
+  double precision, allocatable  :: pt2(:)
+  integer                        :: Nmin, Nmax
+  integer                        :: n_det_before, to_select
+  double precision               :: threshold_davidson_in, ratio, E_ref, pt2_ratio
+  
+  allocate (pt2(N_states))
+  
+  pt2 = 1.d0
+  threshold_davidson_in = threshold_davidson
+  threshold_davidson = threshold_davidson_in * 100.d0
+  SOFT_TOUCH threshold_davidson 
+  
+  double precision               :: E_CI_before(N_states)
+  do while (dabs(pt2(1)) > pt2_max)
+    print *,  'N_det          = ', N_det
+    print *,  'N_states       = ', N_states
+    do k=1, N_states
+      print*,'State ',k
+      print *,  'PT2            = ', pt2(k)
+      print *,  'E              = ', CI_energy(k)
+      print *,  'E(before)+PT2  = ', E_CI_before(k)+pt2(k)
+    enddo
+    print *,  '-----'
+    E_CI_before(1:N_states) = CI_energy(1:N_states)
+    call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+
+    n_det_before = N_det
+    to_select = N_det
+    to_select = max(64-to_select, to_select)
+    call ZMQ_selection(to_select, pt2)
+    
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    call diagonalize_CI
+    call save_wavefunction
+    call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+  enddo
+
+  threshold_selectors = max(threshold_selectors,threshold_selectors_pt2)
+  threshold_generators = max(threshold_generators,threshold_generators_pt2)
+  threshold_davidson = threshold_davidson_in
+  TOUCH threshold_selectors threshold_generators threshold_davidson
+  call diagonalize_CI
+  call ZMQ_selection(0, pt2)
+
+  E_ref = CI_energy(1) + pt2(1)
+  pt2_ratio = (E_ref + pt2_max - HF_energy) / (E_ref - HF_energy)
+  print *,  'Est FCI   = ', E_ref
+
+  Nmax = N_det
+  Nmin = N_det/8
+  do while (Nmax-Nmin > 1)
+    call diagonalize_CI
+    ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    TOUCH psi_coef psi_det
+    if (ratio < pt2_ratio) then
+        Nmin = N_det
+        to_select = (Nmax-Nmin)/2
+        call ZMQ_selection(to_select, pt2)
+    else
+        Nmax = N_det
+        N_det = Nmin + (Nmax-Nmin)/2
+    endif
+    print *,  '-----'
+    print *,  'Det min, Det max: ', Nmin, Nmax
+    print *,  'Ratio           : ', ratio, '  ~  ', pt2_ratio
+    print *,  'HF_energy = ', HF_energy
+    print *,  'Est FCI   = ', E_ref
+    print *,  'N_det     = ', N_det
+    print *,  'E         = ', CI_energy(1)
+    print *,  'PT2       = ', pt2(1)
+  enddo
+  call ZMQ_selection(0, pt2)
+  print *,  '------'
+  print *,  'E         = ', CI_energy(1)
+  print *,  'PT2       = ', pt2(1)
+
+  E_CI_before(1:N_states) = CI_energy(1:N_states)
+  call save_wavefunction
+  call ezfio_set_full_ci_zmq_energy(CI_energy(1))
+  call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
+end
+
+
+
+

plugins/Full_CI_ZMQ/zmq_selection.irp.f

@@ -0,0 +1,117 @@
+subroutine ZMQ_selection(N_in, pt2)
+  use f77_zmq
+  use selection_types
+  
+  implicit none
+  
+  character*(512)                :: task 
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket 
+  integer, intent(in)            :: N_in
+  type(selection_buffer)         :: b
+  integer                        :: i, N
+  integer, external              :: omp_get_thread_num
+  double precision, intent(out)  :: pt2(N_states)
+  
+  
+  if (.True.) then
+    PROVIDE pt2_e0_denominator
+    N = max(N_in,1)
+    provide nproc
+    call new_parallel_job(zmq_to_qp_run_socket,"selection")
+    call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
+    call zmq_set_running(zmq_to_qp_run_socket)
+    call create_selection_buffer(N, N*2, b)
+  endif
+
+  integer :: i_generator, i_generator_start, i_generator_max, step
+!  step = int(max(1.,10*elec_num/mo_tot_num)
+
+  step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
+  step = max(1,step)
+  do i= 1, N_det_generators,step
+    i_generator_start = i
+    i_generator_max = min(i+step-1,N_det_generators)
+    write(task,*) i_generator_start, i_generator_max, 1, N
+    call add_task_to_taskserver(zmq_to_qp_run_socket,task)
+  end do
+
+  !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2)  PRIVATE(i) NUM_THREADS(nproc+1)
+  i = omp_get_thread_num()
+  if (i==0) then
+    call selection_collector(b, pt2)
+  else
+    call selection_slave_inproc(i)
+  endif
+  !$OMP END PARALLEL
+  call end_parallel_job(zmq_to_qp_run_socket, 'selection')
+  if (N_in > 0) then
+    call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
+    call copy_H_apply_buffer_to_wf()
+    if (s2_eig) then
+      call make_s2_eigenfunction
+    endif
+  endif
+end subroutine
+
+
+subroutine selection_slave_inproc(i)
+  implicit none
+  integer, intent(in)            :: i
+
+  call run_selection_slave(1,i,pt2_e0_denominator)
+end
+
+subroutine selection_collector(b, pt2)
+  use f77_zmq
+  use selection_types
+  use bitmasks
+  implicit none
+
+
+  type(selection_buffer), intent(inout) :: b
+  double precision, intent(out)       :: pt2(N_states)
+  double precision                   :: pt2_mwen(N_states)
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
+
+  integer(ZMQ_PTR), external     :: new_zmq_pull_socket
+  integer(ZMQ_PTR)               :: zmq_socket_pull
+
+  integer :: msg_size, rc, more
+  integer :: acc, i, j, robin, N, ntask
+  double precision, allocatable :: val(:)
+  integer(bit_kind), allocatable :: det(:,:,:)
+  integer, allocatable :: task_id(:)
+  integer :: done
+  real :: time, time0
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+  zmq_socket_pull = new_zmq_pull_socket()
+  allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det))
+  done = 0
+  more = 1
+  pt2(:) = 0d0
+  call CPU_TIME(time0)
+  do while (more == 1)
+    call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask)
+    pt2 += pt2_mwen
+    do i=1, N
+      call add_to_selection_buffer(b, det(1,1,i), val(i))
+    end do
+
+    do i=1, ntask
+      if(task_id(i) == 0) then
+          print *,  "Error in collector"
+      endif
+      call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
+    end do
+    done += ntask
+    call CPU_TIME(time)
+!    print *, "DONE" , done, time - time0
+  end do
+
+
+  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+  call end_zmq_pull_socket(zmq_socket_pull)
+  call sort_selection_buffer(b)
+end subroutine
+

plugins/Generators_full/README.rst

@@ -33,7 +33,7 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L43>`_
+`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L45>`_
   Max degree of excitation (respect to HF) of the generators
 
 
@@ -52,10 +52,10 @@ Documentation
   Hartree-Fock determinant
 
 
-`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L66>`_
+`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L68>`_
   Memo to skip useless selectors
 
 
-`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L58>`_
+`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L60>`_
   Size of the select_max array
 

plugins/Hartree_Fock/README.rst

@@ -67,11 +67,11 @@ Documentation
   Alpha Fock matrix in AO basis set
 
 
-`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L268>`_
+`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L269>`_
   Fock matrix on the MO basis
 
 
-`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L326>`_
+`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L327>`_
   Fock matrix in AO basis set
 
 
@@ -79,7 +79,7 @@ Documentation
   Alpha Fock matrix in AO basis set
 
 
-`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L288>`_
+`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L289>`_
   Fock matrix on the MO basis
 
 
@@ -115,7 +115,7 @@ Documentation
   .br
 
 
-`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L388>`_
+`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L389>`_
   Undocumented
 
 
@@ -135,7 +135,7 @@ Documentation
   S^-1 Beta density matrix in the AO basis x S^-1
 
 
-`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L307>`_
+`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L308>`_
   Hartree-Fock energy
 
 

plugins/MRCC_Utils/.gitignore

@@ -3,6 +3,7 @@
 .ninja_log
 AO_Basis
 Bitmask
+Davidson
 Determinants
 Electrons
 Ezfio_files

plugins/MRCC_Utils/README.rst

@@ -36,11 +36,19 @@ Documentation
   Compute 1st dimension such that it is aligned for vectorization.
 
 
-`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L283>`_
+`apply_hole_local <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1282>`_
+  Undocumented
+
+
+`apply_particle_local <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1319>`_
+  Undocumented
+
+
+`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L320>`_
   Apply the rotation found by find_rotation
 
 
-`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L382>`_
+`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L371>`_
   Undocumented
 
 
@@ -63,23 +71,23 @@ Documentation
   Binomial coefficients
 
 
-`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L105>`_
+`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L120>`_
-  Eigenvectors/values of the CI matrix
+  Eigenvectors/values of the dressed CI matrix
 
 
-`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L106>`_
+`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L121>`_
-  Eigenvectors/values of the CI matrix
+  Eigenvectors/values of the dressed CI matrix
 
 
-`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L104>`_
+`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L119>`_
-  Eigenvectors/values of the CI matrix
+  Eigenvectors/values of the dressed CI matrix
 
 
-`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L171>`_
+`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L247>`_
   N_states lowest eigenvalues of the dressed CI matrix
 
 
-`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L59>`_
+`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L57>`_
   Davidson diagonalization with specific diagonal elements of the H matrix
   .br
   H_jj : specific diagonal H matrix elements to diagonalize de Davidson
@@ -95,12 +103,39 @@ Documentation
   .br
   N_st : Number of eigenstates
   .br
+  N_st_diag : Number of states in which H is diagonalized
+  .br
   iunit : Unit for the I/O
   .br
   Initial guess vectors are not necessarily orthonormal
 
 
-`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L4>`_
+`davidson_diag_hjj_sjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L610>`_
+  Davidson diagonalization with specific diagonal elements of the H matrix
+  .br
+  H_jj : specific diagonal H matrix elements to diagonalize de Davidson
+  .br
+  S2_jj : specific diagonal S^2 matrix elements
+  .br
+  dets_in : bitmasks corresponding to determinants
+  .br
+  u_in : guess coefficients on the various states. Overwritten
+  on exit
+  .br
+  dim_in : leftmost dimension of u_in
+  .br
+  sze : Number of determinants
+  .br
+  N_st : Number of eigenstates
+  .br
+  N_st_diag : Number of states in which H is diagonalized. Assumed > sze
+  .br
+  iunit : Unit for the I/O
+  .br
+  Initial guess vectors are not necessarily orthonormal
+
+
+`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L1>`_
   Davidson diagonalization.
   .br
   dets_in : bitmasks corresponding to determinants
@@ -119,19 +154,38 @@ Documentation
   Initial guess vectors are not necessarily orthonormal
 
 
-`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L138>`_
+`davidson_diag_mrcc_hs2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L552>`_
+  Davidson diagonalization.
+  .br
+  dets_in : bitmasks corresponding to determinants
+  .br
+  u_in : guess coefficients on the various states. Overwritten
+  on exit
+  .br
+  dim_in : leftmost dimension of u_in
+  .br
+  sze : Number of determinants
+  .br
+  N_st : Number of eigenstates
+  .br
+  iunit : Unit number for the I/O
+  .br
+  Initial guess vectors are not necessarily orthonormal
+
+
+`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L136>`_
   Undocumented
 
 
-`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L155>`_
+`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L153>`_
   n!!
 
 
-`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L176>`_
+`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L197>`_
   n!!
 
 
-`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L210>`_
+`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L231>`_
   n!!
 
 
@@ -139,19 +193,23 @@ Documentation
   Undocumented
 
 
-`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L68>`_
+`dec_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L532>`_
-  Dressing matrix in N_det basis
+  Undocumented
 
 
-`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L67>`_
+`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L265>`_
-  Dressing matrix in N_det basis
-
-
-`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L186>`_
   Replace the coefficients of the CI states by the coefficients of the
   eigenstates of the CI matrix
 
 
+`dij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1092>`_
+  Undocumented
+
+
+`dij_unique <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L617>`_
+  Undocumented
+
+
 `dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L27>`_
   array A has already been sorted, and iorder has contains the new order of
   elements of A. This subroutine changes the order of x to match the new order of A.
@@ -170,10 +228,26 @@ Documentation
   contains the new order of the elements.
 
 
+`dtranspose <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/transpose.irp.f#L41>`_
+  Transpose input matrix A into output matrix B
+
+
 `erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L105>`_
   Undocumented
 
 
+`exc_inf <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L479>`_
+  Undocumented
+
+
+`exccmp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1265>`_
+  Undocumented
+
+
+`exceq <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1253>`_
+  Undocumented
+
+
 `f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L408>`_
   function that calculates the following integral
   \int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
@@ -183,19 +257,19 @@ Documentation
   n!
 
 
-`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L125>`_
+`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L123>`_
   1/n!
 
 
-`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L264>`_
+`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L301>`_
   Find A.C = B
 
 
-`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L315>`_
+`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L286>`_
   Undocumented
 
 
-`find_triples_and_quadruples_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L375>`_
+`find_triples_and_quadruples_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L346>`_
   Undocumented
 
 
@@ -221,7 +295,15 @@ Documentation
   Undocumented
 
 
-`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L210>`_
+`get_dij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1129>`_
+  Undocumented
+
+
+`get_dij_index <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1113>`_
+  Undocumented
+
+
+`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L247>`_
   Find C = A^-1
 
 
@@ -306,11 +388,63 @@ h_apply_mrcc_pt2_monoexc
   Assume N_int is already provided.
 
 
-`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L79>`_
+h_apply_mrcepa_pt2
+  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.
+
+
+h_apply_mrcepa_pt2_collector
+  Collects results from the selection in an array of generators
+
+
+h_apply_mrcepa_pt2_diexc
+  Undocumented
+
+
+h_apply_mrcepa_pt2_diexcorg
+  Generate all double excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_mrcepa_pt2_diexcp
+  Undocumented
+
+
+h_apply_mrcepa_pt2_monoexc
+  Generate all single excitations of key_in using the bit masks of holes and
+  particles.
+  Assume N_int is already provided.
+
+
+h_apply_mrcepa_pt2_slave
+  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.
+
+
+h_apply_mrcepa_pt2_slave_inproc
+  Computes a buffer using threads
+
+
+h_apply_mrcepa_pt2_slave_tcp
+  Computes a buffer over the network
+
+
+`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L94>`_
   Dressed H with Delta_ij
 
 
-`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L367>`_
+`h_s2_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L997>`_
+  Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
+  .br
+  n : number of determinants
+  .br
+  H_jj : array of <j|H|j>
+  .br
+  S2_jj : array of <j|S^2|j>
+
+
+`h_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L409>`_
   Computes v_0 = H|u_0>
   .br
   n : number of determinants
@@ -392,7 +526,15 @@ h_apply_mrcc_pt2_monoexc
   Hermite polynomial
 
 
-`hij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L53>`_
+`hh_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1181>`_
+  Undocumented
+
+
+`hh_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1182>`_
+  Undocumented
+
+
+`hij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L66>`_
   < ref | H | Non-ref > matrix
 
 
@@ -523,7 +665,7 @@ h_apply_mrcc_pt2_monoexc
   to be in integer*8 format
 
 
-`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L257>`_
+`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L278>`_
   1/i
 
 
@@ -541,6 +683,10 @@ h_apply_mrcc_pt2_monoexc
   iradix should be -1 in input.
 
 
+`is_generable <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L284>`_
+  Undocumented
+
+
 `iset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L52>`_
   array A has already been sorted, and iorder has contains the new order of
   elements of A. This subroutine changes the order of x to match the new order of A.
@@ -559,15 +705,19 @@ h_apply_mrcc_pt2_monoexc
   contains the new order of the elements.
 
 
-`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1>`_
+`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L8>`_
   cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
 
 
-`lambda_mrcc_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L2>`_
+`lambda_mrcc_kept <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L10>`_
   cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
 
 
-`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L362>`_
+`lambda_mrcc_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L9>`_
+  cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
+
+
+`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L399>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -578,7 +728,7 @@ h_apply_mrcc_pt2_monoexc
   .br
 
 
-`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L425>`_
+`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L462>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -589,7 +739,7 @@ h_apply_mrcc_pt2_monoexc
   .br
 
 
-`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L295>`_
+`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L332>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -600,7 +750,7 @@ h_apply_mrcc_pt2_monoexc
   .br
 
 
-`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L491>`_
+`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L528>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -611,19 +761,27 @@ h_apply_mrcc_pt2_monoexc
   .br
 
 
-`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L93>`_
+`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L91>`_
   n!
 
 
-`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L406>`_
+`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L395>`_
   Transform to lower case
 
 
+`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/map_functions.irp.f#L70>`_
+  Undocumented
+
+
+`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/map_functions.irp.f#L1>`_
+  Undocumented
+
+
 `mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L17>`_
   Undocumented
 
 
-`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L7>`_
+`mrmode <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L3>`_
   Undocumented
 
 
@@ -632,12 +790,24 @@ h_apply_mrcc_pt2_monoexc
   D(t) =! D(t) +( B(t)*C(t))
 
 
-`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L358>`_
+`n_ex_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L575>`_
+  Undocumented
+
+
+`n_hh_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L573>`_
+  Undocumented
+
+
+`n_pp_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L574>`_
+  Undocumented
+
+
+`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L348>`_
   Normalizes vector u
   u is expected to be aligned in memory.
 
 
-`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L283>`_
+`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L304>`_
   Number of current OpenMP threads
 
 
@@ -659,7 +829,7 @@ h_apply_mrcc_pt2_monoexc
   .br
 
 
-`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L128>`_
+`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L162>`_
   Compute C_new=C_old.S^-1/2 orthogonalization.
   .br
   overlap : overlap matrix
@@ -677,6 +847,19 @@ h_apply_mrcc_pt2_monoexc
   .br
 
 
+`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L128>`_
+  Orthogonalization using Q.R factorization
+  .br
+  A : matrix to orthogonalize
+  .br
+  LDA : leftmost dimension of A
+  .br
+  n : Number of rows of A
+  .br
+  m : Number of columns of A
+  .br
+
+
 `overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L35>`_
   Undocumented
 
@@ -707,6 +890,10 @@ h_apply_mrcc_pt2_monoexc
   Undocumented
 
 
+`pp_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1183>`_
+  Undocumented
+
+
 `progress_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L29>`_
   Current status for displaying progress bars. Global variable.
 
@@ -727,6 +914,14 @@ h_apply_mrcc_pt2_monoexc
   Current status for displaying progress bars. Global variable.
 
 
+`psi_non_ref_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L609>`_
+  Undocumented
+
+
+`psi_non_ref_sorted_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L610>`_
+  Undocumented
+
+
 `psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L4>`_
   Locks on ref determinants to fill delta_ij
 
@@ -735,6 +930,10 @@ h_apply_mrcc_pt2_monoexc
   Recenter two polynomials
 
 
+`rho_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L618>`_
+  Undocumented
+
+
 `rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L436>`_
   .. math::
   .br
@@ -762,10 +961,6 @@ h_apply_mrcc_pt2_monoexc
   Undocumented
 
 
-`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L1>`_
-  Undocumented
-
-
 `run_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L45>`_
   Display a progress bar with documentation of what is happening
 
@@ -774,7 +969,15 @@ h_apply_mrcc_pt2_monoexc
   Undocumented
 
 
-`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L59>`_
+`searchdet <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L337>`_
+  Undocumented
+
+
+`searchexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L388>`_
+  Undocumented
+
+
+`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L2>`_
   Undocumented
 
 
@@ -790,7 +993,7 @@ h_apply_mrcc_pt2_monoexc
   to be in integer*8 format
 
 
-`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L548>`_
+`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L585>`_
   Undocumented
 
 
@@ -800,6 +1003,14 @@ h_apply_mrcc_pt2_monoexc
   contains the new order of the elements.
 
 
+`sort_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L417>`_
+  Undocumented
+
+
+`sort_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L453>`_
+  Undocumented
+
+
 `start_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L1>`_
   Starts the progress bar
 
@@ -817,18 +1028,37 @@ h_apply_mrcc_pt2_monoexc
   .br
 
 
-`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L326>`_
+`tamise_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L495>`_
+  Uncodumented : TODO
+
+
+`transpose <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/transpose.irp.f#L2>`_
+  Transpose input matrix A into output matrix B
+
+
+`u_0_h_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L374>`_
+  Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
+  .br
+  n : number of determinants
+  .br
+
+
+`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L334>`_
   Compute <u|u>
 
 
-`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L299>`_
+`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L320>`_
   Compute <u|v>
 
 
-`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L268>`_
+`unsortedsearchdet <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L368>`_
+  Undocumented
+
+
+`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L289>`_
   The equivalent of cpu_time, but for the wall time.
 
 
-`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L243>`_
+`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L264>`_
   Write the last git commit in file iunit.
 

plugins/MRCC_Utils/mrcc_utils.irp.f

@@ -33,6 +33,7 @@ END_PROVIDER
       if (ihpsi_current(k) == 0.d0) then
         ihpsi_current(k) = 1.d-32
       endif
+!      lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k) 
       lambda_mrcc(k,i) = min(-1.d-32,psi_non_ref_coef(i,k)/ihpsi_current(k) )
       lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
       if (lambda_pert / lambda_mrcc(k,i)  < 0.5d0) then
@@ -77,19 +78,6 @@ BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
 
 END_PROVIDER
 
-! BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
-!&BEGIN_PROVIDER [ double precision, delta_ii, (N_states,N_det_ref) ]
-! implicit none
-! BEGIN_DOC
-! ! Dressing matrix in N_det basis
-! END_DOC
-! integer :: i,j,m
-! delta_ij = 0.d0
-! delta_ii = 0.d0
-! call H_apply_mrcc(delta_ij,delta_ii,N_states,N_det_non_ref,N_det_ref)
-!
-!END_PROVIDER
-             
 
 BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
  implicit none
@@ -174,43 +162,6 @@ END_PROVIDER
    call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
           N_states_diag,size(CI_eigenvectors_dressed,1))
 
-!   double precision :: u_dot_u
-!   double precision, allocatable :: h(:,:,:), s(:,:)
-!   allocate (h(N_states,N_states,N_states), s(N_states,N_states))
-!   do i=1,N_states
-!    do j=1,N_states
-!     s(i,j) = u_dot_v(CI_eigenvectors_dressed(1,i),CI_eigenvectors_dressed(1,j),N_det)
-!     print *,  'S(',i,',',j,')', s(i,j)
-!    enddo
-!   enddo
-!
-!   do i=1,N_states
-!    h(i,i) = CI_electronic_energy_dressed(i)
-!    do j=i+1,N_states
-!      h(j,i) = (CI_electronic_energy_dressed(j)-CI_electronic_energy_dressed(i)) * s(i,j)
-!      h(i,j) = -h(j,i)
-!      print *,  'h(',i,',',i,')', h(i,j)
-!    enddo
-!    print *,  'h(',i,',',i,')', h(i,i)
-!   enddo
-!   call lapack_diag(eigenvalues,eigenvectors, h,size(h,1),N_states)
-!   do i=1,N_states
-!     CI_electronic_energy_dressed(i) = eigenvalues(i)
-!     do j=1,N_states
-!      h(i,j) = eigenvectors(i,j)
-!     enddo
-!   enddo
-!   do k=1,N_states
-!     eigenvectors(1:N_det,k) = 0.d0
-!     do i=1,N_states
-!      eigenvectors(1:N_det,k) += CI_eigenvectors_dressed(1:N_det,k) * h(k,i)
-!    enddo
-!   enddo
-!   deallocate(h,s)
-!
-
-!   call multi_state(CI_electronic_energy_dressed,CI_eigenvectors_dressed,size(CI_eigenvectors_dressed,1))
-
    deallocate (eigenvectors,eigenvalues)
      
    else if (diag_algorithm == "Lapack") then
@@ -790,29 +741,8 @@ END_PROVIDER
     end do
     dIj_unique(1:size(X), s) = X(1:size(X))
 
-!    double precision, external :: ddot
-!    if (ddot (size(X), dIj_unique, 1, X, 1) < 0.d0) then
-!      dIj_unique(1:size(X),s) = -X(1:size(X))
-!    endif
-    
   enddo
 
-  ! Adjust phase of dIj_unique
-
-!  double precision :: snorm
-!  X = 0.d0
-!  snorm = 0.d0
-!  do s=1,N_states
-!    norm = 0.d0
-!    do i=1,N_det_non_ref
-!      norm = norm + psi_non_ref_coef(i,s)*psi_non_ref_coef(i,s)
-!    enddo
-!    norm = dsqrt(norm)
-!    X(1:size(X)) = X(1:size(X)) + dIj_unique(1:size(X),s) * norm
-!    snorm += norm
-!  enddo
-!  X = X/snorm
-
   do s=1,N_states
 
     do a_coll=1,n_exc_active
@@ -821,7 +751,6 @@ END_PROVIDER
         i = active_excitation_to_determinants_idx(j,a_coll)
         if (i==0) exit
         rho_mrcc(i,s) = rho_mrcc(i,s) + active_excitation_to_determinants_val(s,j,a_coll) * dIj_unique(a_col,s)
-!        rho_mrcc(i,s) = rho_mrcc(i,s) + active_excitation_to_determinants_val(s,j,a_coll) * X(a_col)
       enddo
     end do
 

plugins/MRPT_Utils/ezfio_interface.irp.f

@@ -1,6 +1,6 @@
 ! DO NOT MODIFY BY HAND
 ! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
-! from file /home/scemama/quantum_package/src/MRPT_Utils/EZFIO.cfg
+! from file /home/garniron/quantum_package/src/MRPT_Utils/EZFIO.cfg
 
 
 BEGIN_PROVIDER [ logical, do_third_order_1h1p  ]

plugins/Perturbation/README.rst

@@ -88,6 +88,7 @@ Needed Modules
 
 * `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
 * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
+* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
 
 Documentation
 =============
@@ -107,13 +108,13 @@ Documentation
   Undocumented
 
 
-perturb_buffer_by_mono_delta_rho_one_point
+perturb_buffer_by_mono_dipole_moment_z
-  Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
+  Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-perturb_buffer_by_mono_dipole_moment_z
+perturb_buffer_by_mono_dummy
-  Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
+  Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
   routine.
 
 
@@ -152,13 +153,13 @@ perturb_buffer_by_mono_moller_plesset
   routine.
 
 
-perturb_buffer_delta_rho_one_point
+perturb_buffer_dipole_moment_z
-  Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
+  Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-perturb_buffer_dipole_moment_z
+perturb_buffer_dummy
-  Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
+  Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
   routine.
 
 
@@ -197,27 +198,6 @@ perturb_buffer_moller_plesset
   routine.
 
 
-`pt2_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/delta_rho_perturbation.irp.f#L1>`_
-  compute the perturbatibe contribution to the Integrated Spin density at z = z_one point of one determinant
-  .br
-  for the various n_st states, at various level of theory.
-  .br
-  c_pert(i) = <psi(i)|H|det_pert>/(<psi(i)|H|psi(i)> - <det_pert|H|det_pert>)
-  .br
-  e_2_pert(i) = c_pert(i) * <det_pert|O|psi(i)>
-  .br
-  H_pert_diag(i) = c_pert(i)^2 * <det_pert|O|det_pert>
-  .br
-  To get the contribution of the first order :
-  .br
-  <O_1> = sum(over i)  e_2_pert(i)
-  .br
-  To get the contribution of the diagonal elements of the second order :
-  .br
-  [ <O_0> + <O_1> + sum(over i)  H_pert_diag(i) ] / [1. + sum(over i) c_pert(i) **2]
-  .br
-
-
 `pt2_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/dipole_moment.irp.f#L1>`_
   compute the perturbatibe contribution to the dipole moment of one determinant
   .br
@@ -239,7 +219,11 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L3>`_
+`pt2_dummy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L420>`_
+  Dummy perturbation to add all connected determinants.
+
+
+`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L3>`_
   compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states.
@@ -250,7 +234,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L60>`_
+`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L60>`_
   compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
   .br
   for the various N_st states.
@@ -261,7 +245,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L364>`_
+`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L364>`_
   compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states, but with the CISD_SC2 energies and coefficients
@@ -272,7 +256,7 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L285>`_
+`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L285>`_
   compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states,
@@ -296,7 +280,7 @@ perturb_buffer_moller_plesset
   H_pert_diag = <HF|H|det_pert> c_pert
 
 
-`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L190>`_
+`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L190>`_
   compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
   .br
   for the various N_st states,
@@ -331,12 +315,12 @@ perturb_buffer_moller_plesset
   .br
 
 
-`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L28>`_
+`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L25>`_
   The selection process stops when the largest PT2 (for all the state) is lower
   than pt2_max in absolute value
 
 
-`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L121>`_
+`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L121>`_
   compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
   .br
   for the various n_st states.
@@ -368,7 +352,7 @@ perturb_buffer_moller_plesset
   Threshold to select determinants. Set by selection routines.
 
 
-`var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L51>`_
+`var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L45>`_
   The selection process stops when the energy ratio variational/(variational+PT2)
   is equal to var_pt2_ratio
 

plugins/Psiref_CAS/.gitignore

@@ -3,6 +3,7 @@
 .ninja_log
 AO_Basis
 Bitmask
+Davidson
 Determinants
 Electrons
 Ezfio_files

plugins/Psiref_CAS/README.rst

@@ -58,6 +58,7 @@ Needed Modules
 .. image:: tree_dependency.png
 
 * `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils>`_
+* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
 
 Documentation
 =============

plugins/Psiref_CAS/psi_ref.irp.f

@@ -67,3 +67,36 @@ END_PROVIDER
 
 END_PROVIDER
 
+ BEGIN_PROVIDER [double precision, norm_psi_ref, (N_states)]
+&BEGIN_PROVIDER [double precision, inv_norm_psi_ref, (N_states)]
+  implicit none
+  integer :: i,j
+  norm_psi_ref = 0.d0
+  do j = 1, N_states
+   do i = 1, N_det_ref
+    norm_psi_ref(j) += psi_ref_coef(i,j) * psi_ref_coef(i,j)
+   enddo
+   inv_norm_psi_ref(j) = 1.d0/(dsqrt(norm_psi_Ref(j)))
+  enddo
+
+ END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, psi_ref_coef_interm_norm, (N_det_ref,N_states)]
+  implicit none
+  integer :: i,j
+  do j = 1, N_states
+   do i = 1, N_det_ref
+    psi_ref_coef_interm_norm(i,j) = inv_norm_psi_ref(j) * psi_ref_coef(i,j)
+   enddo
+  enddo
+ END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, psi_non_ref_coef_interm_norm, (N_det_non_ref,N_states)]
+  implicit none
+  integer :: i,j
+  do j = 1, N_states
+   do i = 1, N_det_non_ref
+    psi_non_ref_coef_interm_norm(i,j) = psi_non_ref_coef(i,j) * inv_norm_psi_ref(j)
+   enddo
+  enddo
+ END_PROVIDER 

plugins/Psiref_Utils/README.rst

@@ -154,11 +154,11 @@ Documentation
   Compute 1st dimension such that it is aligned for vectorization.
 
 
-`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L283>`_
+`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L320>`_
   Apply the rotation found by find_rotation
 
 
-`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L382>`_
+`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L371>`_
   Undocumented
 
 
@@ -181,19 +181,19 @@ Documentation
   Binomial coefficients
 
 
-`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L138>`_
+`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L136>`_
   Undocumented
 
 
-`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L155>`_
+`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L153>`_
   n!!
 
 
-`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L176>`_
+`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L197>`_
   n!!
 
 
-`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L210>`_
+`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L231>`_
   n!!
 
 
@@ -219,6 +219,10 @@ Documentation
   contains the new order of the elements.
 
 
+`dtranspose <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/transpose.irp.f#L41>`_
+  Transpose input matrix A into output matrix B
+
+
 `erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L105>`_
   Undocumented
 
@@ -236,11 +240,11 @@ Documentation
   n!
 
 
-`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L125>`_
+`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L123>`_
   1/n!
 
 
-`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L264>`_
+`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L301>`_
   Find A.C = B
 
 
@@ -270,7 +274,7 @@ Documentation
   Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
 
 
-`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L210>`_
+`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L247>`_
   Find C = A^-1
 
 
@@ -531,7 +535,7 @@ Documentation
   to be in integer*8 format
 
 
-`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L257>`_
+`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L278>`_
   1/i
 
 
@@ -571,7 +575,7 @@ Documentation
   contains the new order of the elements.
 
 
-`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L362>`_
+`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L399>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -582,7 +586,7 @@ Documentation
   .br
 
 
-`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L425>`_
+`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L462>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -593,7 +597,7 @@ Documentation
   .br
 
 
-`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L295>`_
+`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L332>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -604,7 +608,7 @@ Documentation
   .br
 
 
-`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L491>`_
+`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L528>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -615,14 +619,22 @@ Documentation
   .br
 
 
-`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L93>`_
+`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L91>`_
   n!
 
 
-`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L406>`_
+`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L395>`_
   Transform to lower case
 
 
+`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/map_functions.irp.f#L70>`_
+  Undocumented
+
+
+`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/map_functions.irp.f#L1>`_
+  Undocumented
+
+
 `multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L264>`_
   Multiply two polynomials
   D(t) =! D(t) +( B(t)*C(t))
@@ -635,12 +647,12 @@ Documentation
   idx_non_ref_rev gives the reverse.
 
 
-`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L358>`_
+`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L348>`_
   Normalizes vector u
   u is expected to be aligned in memory.
 
 
-`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L283>`_
+`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L304>`_
   Number of current OpenMP threads
 
 
@@ -662,7 +674,7 @@ Documentation
   .br
 
 
-`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L128>`_
+`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L162>`_
   Compute C_new=C_old.S^-1/2 orthogonalization.
   .br
   overlap : overlap matrix
@@ -680,6 +692,19 @@ Documentation
   .br
 
 
+`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L128>`_
+  Orthogonalization using Q.R factorization
+  .br
+  A : matrix to orthogonalize
+  .br
+  LDA : leftmost dimension of A
+  .br
+  n : Number of rows of A
+  .br
+  m : Number of columns of A
+  .br
+
+
 `overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/one_e_integration.irp.f#L35>`_
   Undocumented
 
@@ -860,7 +885,7 @@ Documentation
   to be in integer*8 format
 
 
-`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L548>`_
+`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L585>`_
   Undocumented
 
 
@@ -887,18 +912,22 @@ Documentation
   .br
 
 
-`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L326>`_
+`transpose <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/transpose.irp.f#L2>`_
+  Transpose input matrix A into output matrix B
+
+
+`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L334>`_
   Compute <u|u>
 
 
-`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L299>`_
+`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L320>`_
   Compute <u|v>
 
 
-`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L268>`_
+`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L289>`_
   The equivalent of cpu_time, but for the wall time.
 
 
-`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L243>`_
+`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L264>`_
   Write the last git commit in file iunit.
 

plugins/Psiref_threshold/psi_ref.irp.f

@@ -1,5 +1,44 @@
 use bitmasks
 
+! BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ]
+!&BEGIN_PROVIDER [ double precision, psi_ref_coef,  (psi_det_size,n_states) ]
+!&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
+!&BEGIN_PROVIDER [ integer, N_det_ref ]
+!  implicit none
+!  BEGIN_DOC
+!  ! Reference wave function, defined as determinants with amplitudes > 0.05
+!  ! idx_ref gives the indice of the ref determinant in psi_det.
+!  END_DOC
+!  integer                        :: i, k, l
+!  logical                        :: good
+!  double precision, parameter    :: threshold=0.01d0
+!  double precision               :: t(N_states)
+!  N_det_ref = 0
+!  do l = 1, N_states
+!    t(l) = threshold * abs_psi_coef_max(l)
+!  enddo
+!  do i=1,N_det
+!    good = .False.
+!    do l=1, N_states
+!     psi_ref_coef(i,l) = 0.d0
+!     good = good.or.(dabs(psi_coef(i,l)) > t(l))
+!    enddo
+!    if (good) then
+!      N_det_ref = N_det_ref+1
+!      do k=1,N_int
+!        psi_ref(k,1,N_det_ref) = psi_det(k,1,i)
+!        psi_ref(k,2,N_det_ref) = psi_det(k,2,i)
+!      enddo
+!      idx_ref(N_det_ref) = i
+!      do k=1,N_states
+!        psi_ref_coef(N_det_ref,k) = psi_coef(i,k)
+!      enddo
+!    endif
+!  enddo
+!  call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference')
+!
+!END_PROVIDER
+
  BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ]
 &BEGIN_PROVIDER [ double precision, psi_ref_coef,  (psi_det_size,n_states) ]
 &BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
@@ -10,30 +49,16 @@ use bitmasks
   ! idx_ref gives the indice of the ref determinant in psi_det.
   END_DOC
   integer                        :: i, k, l
-  logical                        :: good
+  double precision, parameter    :: threshold=0.01d0
-  double precision, parameter    :: threshold=0.05d0
+
-  double precision               :: t(N_states)
+  call find_reference(threshold, N_det_ref, idx_ref)
-  N_det_ref = 0
+  do l=1,N_states
-  do l = 1, N_states
+    do i=1,N_det_ref
-    t(l) = threshold * abs_psi_coef_max(l)
+      psi_ref_coef(i,l) = psi_coef(idx_ref(i), l)
-  enddo
-  do i=1,N_det
-    good = .False.
-    do l=1, N_states
-     psi_ref_coef(i,l) = 0.d0
-     good = good.or.(dabs(psi_coef(i,l)) > t(l))
     enddo
-    if (good) then
+  enddo
-      N_det_ref = N_det_ref+1
+  do i=1,N_det_ref
-      do k=1,N_int
+    psi_ref(:,:,i) = psi_det(:,:,idx_ref(i))
-        psi_ref(k,1,N_det_ref) = psi_det(k,1,i)
-        psi_ref(k,2,N_det_ref) = psi_det(k,2,i)
-      enddo
-      idx_ref(N_det_ref) = i
-      do k=1,N_states
-        psi_ref_coef(N_det_ref,k) = psi_coef(i,k)
-      enddo
-    endif
   enddo
   call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference')
 

plugins/QmcChem/e_curve_qmc.irp.f

@@ -5,6 +5,8 @@ program e_curve
   double precision :: norm, E, hij, num, ci, cj
   integer, allocatable :: iorder(:)
   double precision , allocatable :: norm_sort(:)
+  PROVIDE mo_bielec_integrals_in_map
+
   nab = n_det_alpha_unique+n_det_beta_unique
   allocate ( norm_sort(0:nab), iorder(0:nab) )
 

plugins/Selectors_full/README.rst

@@ -161,15 +161,19 @@ Documentation
   n_double_selectors = number of double excitations in the selectors determinants
 
 
-`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L30>`_
+`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L32>`_
   Determinants on which we apply <i|H|psi> for perturbation.
 
 
-`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L31>`_
+`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L33>`_
   Determinants on which we apply <i|H|psi> for perturbation.
 
 
-`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L51>`_
+`psi_selectors_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L53>`_
+  Transposed psi_selectors
+
+
+`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L67>`_
   Diagonal elements of the H matrix for each selectors
 
 
@@ -177,7 +181,7 @@ Documentation
   Undocumented
 
 
-`zmq_get_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L43>`_
+`zmq_get_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L51>`_
   Get the wave function from the qp_run scheduler
 
 

plugins/analyze_wf/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+Determinants

plugins/analyze_wf/README.rst

@@ -0,0 +1,12 @@
+==========
+analyze_wf
+==========
+
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.

plugins/analyze_wf/analyze_wf.irp.f

@@ -0,0 +1,70 @@
+program analyze_wf
+  implicit none
+  BEGIN_DOC
+! Wave function analyzis
+  END_DOC
+  read_wf = .True.
+  SOFT_TOUCH read_wf
+  call run()
+end
+
+subroutine run
+  implicit none
+  integer                        :: istate, i
+  integer                        :: class(0:mo_tot_num,5)
+  double precision               :: occupation(mo_tot_num)
+
+  write(*,'(A)')  'MO Occupation'
+  write(*,'(A)')  '============='
+  write(*,'(A)')  ''
+  do istate=1,N_states
+    call get_occupation_from_dets(occupation,1)
+    write(*,'(A)')  ''
+    write(*,'(A,I3)'),  'State ', istate
+    write(*,'(A)')  '---------------'
+    write(*,'(A)')  ''
+    write (*,'(A)')  '======== ================'
+    class = 0
+    do i=1,mo_tot_num
+      write (*,'(I8,X,F16.10)')  i, occupation(i)
+      if (occupation(i) > 1.999d0) then
+        class(0,1) += 1
+        class( class(0,1), 1) = i
+      else if (occupation(i) > 1.95d0) then
+        class(0,2) += 1
+        class( class(0,2), 2) = i
+      else if (occupation(i) < 0.001d0) then
+        class(0,5) += 1
+        class( class(0,5), 5) = i
+      else if (occupation(i) < 0.01d0) then
+        class(0,4) += 1
+        class( class(0,4), 4) = i
+      else 
+        class(0,3) += 1
+        class( class(0,3), 3) = i
+      endif
+    enddo
+    write (*,'(A)')  '======== ================'
+    write (*,'(A)')  ''
+
+    write (*,'(A)')  'Suggested classes'
+    write (*,'(A)')  '-----------------'
+    write (*,'(A)')  ''
+    write (*,'(A)')  'Core :'
+    write (*,*)      (class(i,1), ',', i=1,class(0,1))
+    write (*,*)      ''
+    write (*,'(A)')  'Inactive :'
+    write (*,*)      (class(i,2), ',', i=1,class(0,2))
+    write (*,'(A)')  ''
+    write (*,'(A)')  'Active :'
+    write (*,*)      (class(i,3), ',', i=1,class(0,3))
+    write (*,'(A)')  ''
+    write (*,'(A)')  'Virtual :'
+    write (*,*)      (class(i,4), ',', i=1,class(0,4))
+    write (*,'(A)')  ''
+    write (*,'(A)')  'Deleted :'
+    write (*,*)      (class(i,5), ',', i=1,class(0,5))
+    write (*,'(A)')  ''
+  enddo
+
+end

plugins/analyze_wf/occupation.irp.f

@@ -0,0 +1,23 @@
+subroutine get_occupation_from_dets(occupation, istate)
+  implicit none
+  double precision, intent(out)  :: occupation(mo_tot_num)
+  integer, intent(in)            :: istate
+  BEGIN_DOC
+  ! Returns the average occupation of the MOs
+  END_DOC
+  integer                        :: i,j, ispin
+  integer                        :: list(N_int*bit_kind_size,2)
+  integer                        :: n_elements(2)
+  double precision               :: c
+  
+  occupation = 0.d0
+  do i=1,N_det
+    c = psi_coef(i,istate)*psi_coef(i,istate)
+    call bitstring_to_list_ab(psi_det(1,1,i), list, n_elements, N_int)
+    do ispin=1,2
+      do j=1,n_elements(ispin)
+        occupation( list(j,ispin) ) += c
+      enddo
+    enddo
+  enddo
+end

plugins/mrcc_selected/EZFIO.cfg

@@ -0,0 +1,33 @@
+[lambda_type]
+type: Positive_int
+doc: lambda type 
+interface: ezfio,provider,ocaml
+default: 0
+
+[energy]
+type: double precision
+doc: Calculated energy
+interface: ezfio
+
+[energy_pt2]
+type: double precision
+doc: Calculated energy with PT2 contribution
+interface: ezfio
+
+[energy]
+type: double precision
+doc: Calculated energy
+interface: ezfio
+
+[thresh_dressed_ci]
+type: Threshold
+doc: Threshold on the convergence of the dressed CI energy
+interface: ezfio,provider,ocaml
+default: 1.e-5
+
+[n_it_max_dressed_ci]
+type: Strictly_positive_int
+doc: Maximum number of dressed CI iterations
+interface: ezfio,provider,ocaml
+default: 10
+

plugins/mrcc_selected/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+Perturbation Selectors_full Generators_full Psiref_threshold MRCC_Utils ZMQ

plugins/mrcc_selected/README.rst

@@ -0,0 +1,12 @@
+=======
+mrcepa0
+=======
+
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.

plugins/mrcc_selected/dressing.irp.f

@@ -534,63 +534,9 @@ END_PROVIDER
 END_PROVIDER
 
  
-!  BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
-!   use bitmasks
-!   implicit none
-!   integer :: i,j,k
-!   double precision :: Hjk, Hki, Hij, pre(N_det_ref), wall
-!   integer :: i_state, degree, npre, ipre(N_det_ref), npres(N_det_ref)
-!   
-! !   provide lambda_mrcc
-!   npres = 0
-!   delta_cas = 0d0
-!   call wall_time(wall)
-!   print *, "dcas ", wall
-!   do i_state = 1, N_states
-!     !!$OMP PARALLEL DO default(none) schedule(dynamic) private(pre,npre,ipre,j,k,Hjk,Hki,degree) shared(npres,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
-!     do k=1,N_det_non_ref
-!       if(lambda_mrcc(i_state, k) == 0d0) cycle
-!       npre = 0
-!       do i=1,N_det_ref
-!         call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
-!         if(Hki /= 0d0) then
-!           !!$OMP ATOMIC
-!           npres(i) += 1
-!           npre += 1
-!           ipre(npre) = i
-!           pre(npre) = Hki
-!         end if
-!       end do
-!       
-!       
-!       do i=1,npre
-!       do j=1,i
-!         !!$OMP ATOMIC
-!         delta_cas(ipre(i),ipre(j),i_state) += pre(i) * pre(j) * lambda_mrcc(i_state, k)
-!       end do
-!       end do
-!     end do
-!     !!$OMP END PARALLEL DO
-!     npre=0
-!     do i=1,N_det_ref
-!       npre += npres(i)
-!     end do
-!     !stop
-!     do i=1,N_det_ref
-!     do j=1,i
-!         delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
-!     end do
-!     end do 
-!   end do
-!   
-!   call wall_time(wall)
-!   print *, "dcas", wall
-! !   stop
-!  END_PROVIDER
  
- 
+ BEGIN_PROVIDER [ double precision, delta_ref, (N_det_ref, N_det_ref, N_states) ]
- BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
+&BEGIN_PROVIDER [ double precision, delta_ref_s2, (N_det_ref, N_det_ref, N_states) ]
-&BEGIN_PROVIDER [ double precision, delta_cas_s2, (N_det_ref, N_det_ref, N_states) ]
   use bitmasks
   implicit none
   integer :: i,j,k
@@ -600,22 +546,22 @@ END_PROVIDER
    
   provide lambda_mrcc dIj
   do i_state = 1, N_states
-    !$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Sjk,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,delta_cas_s2,N_det_ref,dij)
+    !$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Sjk,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_ref,delta_ref_s2,N_det_ref,dij)
     do i=1,N_det_ref
       do j=1,i
         call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
-        delta_cas(i,j,i_state) = 0d0
+        delta_ref(i,j,i_state) = 0d0
-        delta_cas_s2(i,j,i_state) = 0d0
+        delta_ref_s2(i,j,i_state) = 0d0
         do k=1,N_det_non_ref
 
           call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
           call get_s2(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Sjk)
           
-          delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
+          delta_ref(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
-          delta_cas_s2(i,j,i_state) += Sjk * dij(i, k, i_state) ! * Ski * lambda_mrcc(i_state, k)
+          delta_ref_s2(i,j,i_state) += Sjk * dij(i, k, i_state) ! * Ski * lambda_mrcc(i_state, k)
         end do
-        delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
+        delta_ref(j,i,i_state) = delta_ref(i,j,i_state)
-        delta_cas_s2(j,i,i_state) = delta_cas_s2(i,j,i_state)
+        delta_ref_s2(j,i,i_state) = delta_ref_s2(i,j,i_state)
       end do
     end do
     !$OMP END PARALLEL DO
@@ -739,7 +685,7 @@ end function
     !$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii, delta_mrcepa0_ij_s2, delta_mrcepa0_ii_s2)       &
     !$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2,contrib_s2,contrib2_s2) &
     !$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active)     &
-    !$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas, delta_cas_s2) &
+    !$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_ref, delta_ref_s2) &
     !$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
     do blok=1,cepa0_shortcut(0)
     do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
@@ -781,8 +727,8 @@ end function
           notf = notf+1
 
 !          call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
-          contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
+          contrib = delta_ref(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
-          contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
+          contrib_s2 = delta_ref_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
           
           if(dabs(psi_ref_coef(J,i_state)).ge.1.d-3) then
             contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
@@ -828,7 +774,7 @@ END_PROVIDER
   
   integer :: II, blok
   
-  provide delta_cas lambda_mrcc
+  provide delta_ref lambda_mrcc
   allocate(idx_sorted_bit(N_det))
   idx_sorted_bit(:) = -1
   do i=1,N_det_non_ref

plugins/mrcc_selected/mrcc_selected.irp.f

@@ -8,7 +8,6 @@ program mrsc2sub
   
   read_wf = .True.
   SOFT_TOUCH read_wf
-  call print_cas_coefs
   call set_generators_bitmasks_as_holes_and_particles
   call run(N_states,energy)
   if(do_pt2_end)then

plugins/mrcc_selected/mrcepa0_general.irp.f

@@ -60,16 +60,17 @@ subroutine run(N_st,energy)
 end
 
 
-subroutine print_cas_coefs
+subroutine print_ref_coefs
   implicit none
 
   integer :: i,j
-  print *,  'CAS'
+  print *,  'Reference'
-  print *,  '==='
+  print *,  '========='
-  do i=1,N_det_cas
+  do i=1,N_det_ref
-    print *,  (psi_cas_coef(i,j), j=1,N_states)
+    print *,  (psi_ref_coef(i,j), j=1,N_states)
-    call debug_det(psi_cas(1,1,i),N_int)
+    call debug_det(psi_ref(1,1,i),N_int)
   enddo
+  print *,  ''
   call write_double(6,ci_energy(1),"Initial CI energy")
 
 end
@@ -202,7 +203,7 @@ subroutine run_pt2(N_st,energy)
   
   print*,'Last iteration only to compute the PT2' 
   
-  N_det_generators = N_det_cas
+  N_det_generators = N_det_ref
   N_det_selectors = N_det_non_ref
 
   do i=1,N_det_generators

plugins/mrcepa0/README.rst

@@ -6,7 +6,203 @@ Needed Modules
 ==============
 .. Do not edit this section It was auto-generated
 .. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
+* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
+* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
+* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
+* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils>`_
+* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
+
 Documentation
 =============
 .. Do not edit this section It was auto-generated
 .. by the `update_README.py` script.
+
+
+`active_sorb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L371>`_
+  Undocumented
+
+
+`blokmwen <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L375>`_
+  Undocumented
+
+
+`cepa0_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L367>`_
+  Undocumented
+
+
+`child_num <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L377>`_
+  Undocumented
+
+
+`delta_cas <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L539>`_
+  Undocumented
+
+
+`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L317>`_
+  Undocumented
+
+
+`delta_ii_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L6>`_
+  Undocumented
+
+
+`delta_ii_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L468>`_
+  Undocumented
+
+
+`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L316>`_
+  Undocumented
+
+
+`delta_ij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L5>`_
+  Undocumented
+
+
+`delta_ij_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L467>`_
+  Undocumented
+
+
+`delta_mrcepa0_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L641>`_
+  Undocumented
+
+
+`delta_mrcepa0_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L640>`_
+  Undocumented
+
+
+`delta_sub_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L749>`_
+  Undocumented
+
+
+`delta_sub_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L748>`_
+  Undocumented
+
+
+`det_cepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L372>`_
+  Undocumented
+
+
+`det_cepa0_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L369>`_
+  Undocumented
+
+
+`det_cepa0_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L368>`_
+  Undocumented
+
+
+`det_ref_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L370>`_
+  Undocumented
+
+
+`filter_tq <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L875>`_
+  Undocumented
+
+
+`filter_tq_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L931>`_
+  Undocumented
+
+
+`gethp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L603>`_
+  Undocumented
+
+
+`h_ <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L863>`_
+  Undocumented
+
+
+`hp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L360>`_
+  Undocumented
+
+
+`isincassd <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L571>`_
+  Undocumented
+
+
+`lambda_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L44>`_
+  lambda type
+
+
+`linked <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L374>`_
+  Undocumented
+
+
+`mrcc_part_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L55>`_
+  Undocumented
+
+
+`mrcepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0.irp.f#L1>`_
+  Undocumented
+
+
+`mrsc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrsc2.irp.f#L1>`_
+  Undocumented
+
+
+`mrsc2_dressing_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L375>`_
+  Collects results from the AO integral calculation
+
+
+`mrsc2_dressing_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L20>`_
+  Task for parallel MR-SC2
+
+
+`mrsc2_dressing_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L11>`_
+  Task for parallel MR-SC2
+
+
+`mrsc2_dressing_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L1>`_
+  Task for parallel MR-SC2
+
+
+`mrsc2sub <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc.irp.f#L1>`_
+  Undocumented
+
+
+`n_it_max_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L25>`_
+  Maximum number of dressed CI iterations
+
+
+`nlink <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L373>`_
+  Undocumented
+
+
+`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L62>`_
+  Undocumented
+
+
+`pull_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L308>`_
+  Push integrals in the push socket
+
+
+`push_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L211>`_
+  Push integrals in the push socket
+
+
+`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L3>`_
+  Undocumented
+
+
+`run_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L191>`_
+  Undocumented
+
+
+`run_pt2_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L79>`_
+  Undocumented
+
+
+`searchance <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L376>`_
+  Undocumented
+
+
+`set_det_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L851>`_
+  Undocumented
+
+
+`thresh_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L6>`_
+  Threshold on the convergence of the dressed CI energy
+

plugins/mrsc2_no_amp/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+Psiref_CAS Determinants Davidson

plugins/mrsc2_no_amp/README.rst

@@ -0,0 +1,12 @@
+============
+mrsc2_no_amp
+============
+
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.

plugins/mrsc2_no_amp/mrsc2_no_amp.irp.f

@@ -0,0 +1,78 @@
+ BEGIN_PROVIDER [double precision, CI_eigenvectors_sc2_no_amp, (N_det,N_states_diag)]
+&BEGIN_PROVIDER [double precision, CI_eigenvectors_s2_sc2_no_amp, (N_states_diag)]
+&BEGIN_PROVIDER [double precision, CI_electronic_energy_sc2_no_amp, (N_states_diag)]
+   implicit none
+   integer                        :: i,j,k,l
+   integer, allocatable           :: idx(:)
+   double precision, allocatable  :: e_corr(:,:)
+   double precision, allocatable  :: accu(:)
+   double precision, allocatable  :: ihpsi_current(:)
+   double precision, allocatable  :: H_jj(:),H_jj_total(:),S2_jj(:)
+   allocate(e_corr(N_det_non_ref,N_states),ihpsi_current(N_states),accu(N_states),H_jj(N_det_non_ref),idx(0:N_det_non_ref))
+   allocate(H_jj_total(N_det),S2_jj(N_det))
+     accu = 0.d0
+     do i = 1, N_det_non_ref
+       call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef_interm_norm, N_int, N_det_ref,&
+           size(psi_ref_coef_interm_norm,1), N_states,ihpsi_current)
+       do j = 1, N_states
+         e_corr(i,j) = psi_non_ref_coef_interm_norm(i,j) * ihpsi_current(j)
+         accu(j) +=  e_corr(i,j)
+       enddo
+     enddo
+     double precision               :: hjj,diag_h_mat_elem
+     do i = 1, N_det_non_ref
+       call filter_not_connected(psi_non_ref,psi_non_ref(1,1,i),N_int,N_det_non_ref,idx)
+       H_jj(i) = 0.d0
+       do j = 1, idx(0)
+         H_jj(i) += e_corr(idx(j),1)
+       enddo
+     enddo
+     do i=1,N_Det
+       H_jj_total(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
+       call get_s2(psi_det(1,1,i),psi_det(1,1,i),N_int,S2_jj(i))
+     enddo
+     do i=1, N_det_non_ref
+       H_jj_total(idx_non_ref(i)) += H_jj(i)
+     enddo
+     
+     
+     call davidson_diag_hjj_sjj(psi_det,CI_eigenvectors_sc2_no_amp,H_jj_total,S2_jj,CI_electronic_energy_sc2_no_amp,size(CI_eigenvectors_sc2_no_amp,1),N_Det,N_states,N_states_diag,N_int,6)
+     do i=1,N_states_diag
+       CI_eigenvectors_s2_sc2_no_amp(i) = S2_jj(i)
+     enddo
+     
+   deallocate(e_corr,ihpsi_current,accu,H_jj,idx,H_jj_total,s2_jj)
+END_PROVIDER 
+
+BEGIN_PROVIDER [ double precision, CI_energy_sc2_no_amp, (N_states_diag) ]
+  implicit none
+  BEGIN_DOC
+  ! N_states lowest eigenvalues of the CI matrix
+  END_DOC
+  
+  integer                        :: j
+  character*(8)                  :: st
+  call write_time(output_determinants)
+  do j=1,min(N_det,N_states_diag)
+    CI_energy_sc2_no_amp(j) = CI_electronic_energy_sc2_no_amp(j) + nuclear_repulsion
+  enddo
+  do j=1,min(N_det,N_states)
+    write(st,'(I4)') j
+    call write_double(output_determinants,CI_energy_sc2_no_amp(j),'Energy of state '//trim(st))
+    call write_double(output_determinants,CI_eigenvectors_s2_sc2_no_amp(j),'S^2 of state '//trim(st))
+  enddo
+
+END_PROVIDER
+
+subroutine diagonalize_CI_sc2_no_amp
+ implicit none
+  integer :: i,j
+  do j=1,N_states
+    do i=1,N_det
+      psi_coef(i,j) = CI_eigenvectors_sc2_no_amp(i,j)
+    enddo
+  enddo
+  SOFT_TOUCH  ci_eigenvectors_s2_sc2_no_amp ci_eigenvectors_sc2_no_amp ci_electronic_energy_sc2_no_amp ci_energy_sc2_no_amp psi_coef 
+
+end
+  

plugins/mrsc2_no_amp/sc2_no_amp.irp.f

@@ -0,0 +1,9 @@
+program pouet
+ implicit none
+ integer :: i
+ do i = 1, 10
+  call diagonalize_CI_sc2_no_amp
+  TOUCH psi_coef
+ enddo
+
+end

plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py

@@ -364,10 +364,6 @@ for line_raw in det_without_header.split("\n"):
         try:
             float(line)
         except ValueError:
-
-            print line_raw.strip(), len(line_raw.strip())
-            print l_order_mo, len(l_order_mo)
-
             line_order = [line_raw[i] for i in l_order_mo]
             line= "".join([d_rep[x] if x in d_rep else x for x in line_raw])
 

scripts/ezfio_interface/qp_convert_output_to_ezfio.py

@@ -12,12 +12,10 @@ Option:
 
 """
 
-
 import sys
 import os
 from functools import reduce
 
-
 # ~#~#~#~#~#~#~#~ #
 # Add to the path #
 # ~#~#~#~#~#~#~#~ #
@@ -29,9 +27,9 @@ except:
     print "Error: QP_ROOT environment variable not found."
     sys.exit(1)
 else:
-    sys.path = [QP_ROOT + "/install/EZFIO/Python",
+    sys.path = [ QP_ROOT + "/install/EZFIO/Python", 
-                QP_ROOT + "/resultsFile",
+                 QP_ROOT + "/resultsFile", 
-                QP_ROOT + "/scripts"] + sys.path
+                 QP_ROOT + "/scripts"] + sys.path
 
 # ~#~#~#~#~#~ #
 # I m p o r t #
@@ -39,7 +37,6 @@ else:
 
 from ezfio import ezfio
 
-
 try:
     from resultsFile import *
 except:
@@ -254,7 +251,7 @@ def write_ezfio(res, filename):
         for coef in m.vector:
             MoMatrix.append(coef)
 
-    while len(MoMatrix) < len(MOs[0].vector) ** 2:
+    while len(MoMatrix) < len(MOs[0].vector)**2:
         MoMatrix.append(0.)
 
     # ~#~#~#~#~ #
@@ -273,7 +270,130 @@ def write_ezfio(res, filename):
     # \_|  |___/\___|\__,_|\__,_|\___/
     #
 
-    ezfio.set_pseudo_do_pseudo(False)
+    # INPUT
+    # {% for lanel,zcore, l_block in l_atom  $}
+    #       #local l_block l=0}
+    #       {label} GEN {zcore} {len(l_block)-1 #lmax_block}
+    #       {% for l_param in l_block%}
+    #                {len(l_param) # list of parameter aka n_max_bock_max(n)}
+    #                {% for coef,n,zeta for l_param}
+    #                    {coef,n, zeta}
+
+    # OUTPUT
+
+    # Local are 1 array padded by max(n_max_block) when l == 0  (output:k_loc_max)
+    # v_k[n-2][atom] = value
+
+    #No Local are 2 array padded with max of lmax_block when l!=0 (output:lmax+1)  and max(n_max_block)whem l !=0 (kmax)
+    # v_kl[l][n-2][atom] = value
+
+    def pad(array, size, value=0):
+        new_array = array
+        for add in xrange(len(array), size):
+            new_array.append(value)
+
+        return new_array
+
+    def parse_str(pseudo_str):
+        '''Return 4d array  atom,l,n, attribute (attribute is coef, n, zeta)'''
+        matrix = []
+        array_l_max_block = []
+        array_z_remove = []
+
+        for block in [b for b in pseudo_str.split('\n\n') if b]:
+            #First element is header, the rest are l_param 
+            array_party = [i for i in re.split(r"\n\d+\n", block) if i]
+
+            z_remove, l_max_block = map(int, array_party[0].split()[-2:])
+            array_l_max_block.append(l_max_block)
+            array_z_remove.append(z_remove)
+
+            matrix.append([[coef_n_zeta.split()[1:] for coef_n_zeta in l.split('\n')] for l in array_party[1:]])
+
+        return (matrix, array_l_max_block, array_z_remove)
+
+    def get_local_stuff(matrix):
+
+        matrix_local_unpad = [atom[0] for atom in matrix]
+        k_loc_max = max(len(i) for i in matrix_local_unpad)
+
+        matrix_local = [ pad(ll, k_loc_max, [0., 2, 0.]) for ll in matrix_local_unpad]
+
+        m_coef = [[float(i[0]) for i in atom] for atom in matrix_local]
+        m_n = [[int(i[1]) - 2 for i in atom] for atom in matrix_local]
+        m_zeta = [[float(i[2]) for i in atom] for atom in matrix_local]
+        return (k_loc_max, m_coef, m_n, m_zeta)
+
+    def get_non_local_stuff(matrix):
+
+        matrix_unlocal_unpad = [atom[1:] for atom in matrix]
+        l_max_block = max(len(i) for i in matrix_unlocal_unpad)
+        k_max = max([len(item) for row in matrix_unlocal_unpad for item in row])
+
+        matrix_unlocal_semipaded = [[pad(item, k_max, [0., 2, 0.]) for item in row] for row in matrix_unlocal_unpad]
+
+        empty_row = [[0., 2, 0.] for k in range(l_max_block)]
+        matrix_unlocal = [  pad(ll, l_max_block, empty_row) for ll in matrix_unlocal_semipaded ]
+
+        m_coef_noloc = [[[float(k[0]) for k in j] for j in i] for i in matrix_unlocal]
+        m_n_noloc =    [[[int(k[1]) - 2 for k in j] for j in i]  for i in matrix_unlocal]
+        m_zeta_noloc = [[[float(k[2]) for k in j] for j in i] for i in matrix_unlocal]
+
+        return (l_max_block, k_max, m_coef_noloc, m_n_noloc, m_zeta_noloc)
+
+    try:
+        pseudo_str = res_file.get_pseudo()
+        matrix, array_l_max_block, array_z_remove = parse_str(pseudo_str)
+    except:
+        ezfio.set_pseudo_do_pseudo(False)
+    else:
+        ezfio.set_pseudo_do_pseudo(True)
+        
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
+        # Z _ e f f , a l p h a / b e t a _ e l e c #
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
+
+        ezfio.pseudo_charge_remove = array_z_remove
+        ezfio.nuclei_nucl_charge = [
+            i - j for i, j in zip(ezfio.nuclei_nucl_charge, array_z_remove)
+        ]
+
+        import math
+        num_elec = sum(ezfio.nuclei_nucl_charge)
+
+        ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.))
+        ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.))
+
+        # Change all the array 'cause EZFIO
+        #   v_kl (v, l) => v_kl(l,v)
+        #    v_kl => zip(*_v_kl)
+        # [[7.0, 79.74474797, -49.45159098], [1.0, 5.41040609, -4.60151975]]
+        # [(7.0, 1.0), (79.74474797, 5.41040609), (-49.45159098, -4.60151975)]
+
+        # ~#~#~#~#~ #
+        # L o c a l #
+        # ~#~#~#~#~ #
+
+        klocmax, m_coef, m_n, m_zeta = get_local_stuff(matrix)
+        ezfio.pseudo_pseudo_klocmax = klocmax
+
+        ezfio.pseudo_pseudo_v_k = zip(*m_coef)
+        ezfio.pseudo_pseudo_n_k = zip(*m_n)
+        ezfio.pseudo_pseudo_dz_k = zip(*m_zeta)
+
+        # ~#~#~#~#~#~#~#~#~ #
+        # N o n _ L o c a l #
+        # ~#~#~#~#~#~#~#~#~ #
+
+        l_max_block, k_max, m_coef_noloc, m_n_noloc, m_zeta_noloc = get_non_local_stuff(
+            matrix)
+
+        ezfio.pseudo_pseudo_lmax = l_max_block - 1
+        ezfio.pseudo_pseudo_kmax = k_max
+
+        ezfio.pseudo_pseudo_v_kl = zip(*m_coef_noloc)
+        ezfio.pseudo_pseudo_n_kl = zip(*m_n_noloc)
+        ezfio.pseudo_pseudo_dz_kl = zip(*m_zeta_noloc)
 
 
 def get_full_path(file_path):
@@ -282,6 +402,7 @@ def get_full_path(file_path):
     file_path = os.path.abspath(file_path)
     return file_path
 
+
 if __name__ == '__main__':
     arguments = docopt(__doc__)
 

src/AO_Basis/README.rst

@@ -133,7 +133,7 @@ Documentation
   :math:`\int \chi_i(r) \chi_j(r) dr)`
 
 
-`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L66>`_
+`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L75>`_
   Overlap between absolute value of atomic basis functions:
   :math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
 

src/Davidson/README.rst

@@ -0,0 +1,322 @@
+Needed Modules
+==============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+.. image:: tree_dependency.png
+
+* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
+
+Documentation
+=============
+.. Do not edit this section It was auto-generated
+.. by the `update_README.py` script.
+
+
+`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L23>`_
+  Eigenvectors/values of the CI matrix
+
+
+`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L2>`_
+  Eigenvectors/values of the CI matrix
+
+
+`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L24>`_
+  Eigenvectors/values of the CI matrix
+
+
+`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L3>`_
+  Eigenvectors/values of the CI matrix
+
+
+`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L22>`_
+  Eigenvectors/values of the CI matrix
+
+
+`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L1>`_
+  Eigenvectors/values of the CI matrix
+
+
+`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L2>`_
+  N_states lowest eigenvalues of the CI matrix
+
+
+`dav_det <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L540>`_
+  Temporary arrays for parallel davidson
+  .br
+  Touched in davidson_miniserver_get
+
+
+`dav_size <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L554>`_
+  Size of the arrays for Davidson
+  .br
+  Touched in davidson_miniserver_get
+
+
+`dav_ut <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L541>`_
+  Temporary arrays for parallel davidson
+  .br
+  Touched in davidson_miniserver_get
+
+
+`davidson_add_task <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L175>`_
+  Undocumented
+
+
+`davidson_collect <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L118>`_
+  Undocumented
+
+
+`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L365>`_
+  Undocumented
+
+
+`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L27>`_
+  True if the Davidson algorithm is converged
+
+
+`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L19>`_
+  Can be : [  energy  | residual | both | wall_time | cpu_time | iterations ]
+
+
+`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L1>`_
+  Davidson diagonalization.
+  .br
+  dets_in : bitmasks corresponding to determinants
+  .br
+  u_in : guess coefficients on the various states. Overwritten
+  on exit
+  .br
+  dim_in : leftmost dimension of u_in
+  .br
+  sze : Number of determinants
+  .br
+  N_st : Number of eigenstates
+  .br
+  iunit : Unit number for the I/O
+  .br
+  Initial guess vectors are not necessarily orthonormal
+
+
+`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L273>`_
+  Davidson diagonalization with specific diagonal elements of the H matrix
+  .br
+  H_jj : specific diagonal H matrix elements to diagonalize de Davidson
+  .br
+  dets_in : bitmasks corresponding to determinants
+  .br
+  u_in : guess coefficients on the various states. Overwritten
+  on exit
+  .br
+  dim_in : leftmost dimension of u_in
+  .br
+  sze : Number of determinants
+  .br
+  N_st : Number of eigenstates
+  .br
+  N_st_diag : Number of states in which H is diagonalized
+  .br
+  iunit : Unit for the I/O
+  .br
+  Initial guess vectors are not necessarily orthonormal
+
+
+`davidson_diag_hjj_sjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L56>`_
+  Davidson diagonalization with specific diagonal elements of the H matrix
+  .br
+  H_jj : specific diagonal H matrix elements to diagonalize de Davidson
+  .br
+  S2_jj : specific diagonal S^2 matrix elements
+  .br
+  dets_in : bitmasks corresponding to determinants
+  .br
+  u_in : guess coefficients on the various states. Overwritten
+  on exit
+  .br
+  dim_in : leftmost dimension of u_in
+  .br
+  sze : Number of determinants
+  .br
+  N_st : Number of eigenstates
+  .br
+  N_st_diag : Number of states in which H is diagonalized. Assumed > sze
+  .br
+  iunit : Unit for the I/O
+  .br
+  Initial guess vectors are not necessarily orthonormal
+
+
+`davidson_diag_hs2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L1>`_
+  Davidson diagonalization.
+  .br
+  dets_in : bitmasks corresponding to determinants
+  .br
+  u_in : guess coefficients on the various states. Overwritten
+  on exit
+  .br
+  dim_in : leftmost dimension of u_in
+  .br
+  sze : Number of determinants
+  .br
+  N_st : Number of eigenstates
+  .br
+  iunit : Unit number for the I/O
+  .br
+  Initial guess vectors are not necessarily orthonormal
+
+
+`davidson_init <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L143>`_
+  Undocumented
+
+
+`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L1>`_
+  Max number of Davidson iterations
+
+
+`davidson_miniserver_end <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L495>`_
+  Undocumented
+
+
+`davidson_miniserver_get <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L514>`_
+  Undocumented
+
+
+`davidson_miniserver_run <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L465>`_
+  Undocumented
+
+
+`davidson_process <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L7>`_
+  Undocumented
+
+
+`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L327>`_
+  Undocumented
+
+
+`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L289>`_
+  Undocumented
+
+
+`davidson_run <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L420>`_
+  Undocumented
+
+
+`davidson_run_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L207>`_
+  Undocumented
+
+
+`davidson_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L1>`_
+  Undocumented
+
+
+`davidson_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L190>`_
+  Undocumented
+
+
+`davidson_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L198>`_
+  Undocumented
+
+
+`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L242>`_
+  Undocumented
+
+
+`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L9>`_
+  Max number of Davidson sizes
+
+
+`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L52>`_
+  Ordering function for determinants
+
+
+`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L154>`_
+  Replace the coefficients of the CI states by the coefficients of the
+  eigenstates of the CI matrix
+
+
+`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L73>`_
+  Replace the coefficients of the CI states by the coefficients of the
+  eigenstates of the CI matrix
+
+
+`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/guess_lowest_state.irp.f#L1>`_
+  Select all the determinants with the lowest energy as a starting point.
+
+
+`h_s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L180>`_
+  Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
+  .br
+  n : number of determinants
+  .br
+  H_jj : array of <j|H|j>
+  .br
+  S2_jj : array of <j|S^2|j>
+
+
+`h_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L31>`_
+  Computes v_0 = H|u_0>
+  .br
+  n : number of determinants
+  .br
+  H_jj : array of <j|H|j>
+
+
+`max_blocksize <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L569>`_
+  Undocumented
+
+
+`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L25>`_
+  n_states_diag
+
+
+`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L36>`_
+  Undocumented
+
+
+`psi_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L171>`_
+  Energy of the current wave function
+
+
+`shortcut_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L565>`_
+  Undocumented
+
+
+`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L219>`_
+  Uncodumented : TODO
+
+
+`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L149>`_
+  Uncodumented : TODO
+
+
+`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L120>`_
+  Uncodumented : TODO
+
+
+`sort_idx_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L568>`_
+  Undocumented
+
+
+`sorted_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L567>`_
+  Undocumented
+
+
+`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L77>`_
+  Uncodumented : TODO
+
+
+`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L6>`_
+  Thresholds of Davidson's algorithm
+
+
+`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L1>`_
+  Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
+  .br
+  n : number of determinants
+  .br
+
+
+`version_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L566>`_
+  Undocumented
+

src/Davidson/find_reference.irp.f

@@ -0,0 +1,41 @@
+subroutine find_reference(thresh,n_ref,result)
+  implicit none
+  double precision, intent(in) :: thresh
+  integer, intent(out) :: result(N_det),n_ref 
+  integer :: i,j,istate
+  double precision :: i_H_psi_array(1), E0, hii, norm
+  double precision :: de
+  integer(bit_kind), allocatable :: psi_ref_(:,:,:)
+  double precision, allocatable :: psi_ref_coef_(:,:)
+
+  allocate(psi_ref_coef_(N_det,1), psi_ref_(N_int,2,N_det))
+  n_ref = 1
+  result(1) = 1
+  istate = 1
+  psi_ref_coef_(1,1) = psi_coef(1,istate)
+  psi_ref_(:,:,1) = psi_det(:,:,1)
+  norm = psi_ref_coef_(1,1) * psi_ref_coef_(1,1)
+  call u_0_H_u_0(E0,psi_ref_coef_,n_ref,psi_ref_,N_int,1,size(psi_ref_coef_,1))
+  print *,  ''
+  print *,  'Reference determinants'
+  print *,  '======================'
+  print *,  ''
+  print *,  n_ref, ': E0 = ', E0 + nuclear_repulsion
+  call debug_det(psi_ref_(1,1,n_ref),N_int)
+  do i=2,N_det
+    call i_h_psi(psi_det(1,1,i),psi_ref_(1,1,1),psi_ref_coef_(1,istate),N_int, &
+      n_ref,size(psi_ref_coef_,1),1,i_H_psi_array)
+    call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hii)
+    de = i_H_psi_array(istate)**2 / (E0 - hii)
+    if (dabs(de) > thresh) then
+      n_ref += 1
+      result(n_ref) = i
+      psi_ref_(:,:,n_ref) = psi_det(:,:,i)
+      psi_ref_coef_(n_ref,1) = psi_coef(i,istate)
+      call u_0_H_u_0(E0,psi_ref_coef_,n_ref,psi_ref_,N_int,1,size(psi_ref_coef_,1))
+      print *,  n_ref, ': E0 = ', E0 + nuclear_repulsion
+      call debug_det(psi_ref_(1,1,n_ref),N_int)
+    endif
+  enddo
+end
+

src/Davidson/u0Hu0.irp.f

@@ -37,15 +37,15 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
   ! n : number of determinants
   !
   ! H_jj : array of <j|H|j>
+  !
   END_DOC
   integer, intent(in)            :: N_st,n,Nint, sze_8
   double precision, intent(out)  :: v_0(sze_8,N_st)
   double precision, intent(in)   :: u_0(sze_8,N_st)
   double precision, intent(in)   :: H_jj(n)
   integer(bit_kind),intent(in)   :: keys_tmp(Nint,2,n)
-  double precision               :: hij
+  double precision               :: hij,s2 
-  double precision, allocatable  :: vt(:,:)
+  double precision, allocatable  :: vt(:,:), ut(:,:), st(:,:)
-  double precision, allocatable  :: ut(:,:)
   integer                        :: i,j,k,l, jj,ii
   integer                        :: i0, j0
   
@@ -57,7 +57,10 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
   integer                        :: N_st_8
   
   integer, external              :: align_double
-  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
+  integer :: blockb, blockb2, istep
+  double precision :: ave_workload, workload, target_workload_inv
+  
+  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st
 
   N_st_8 = align_double(N_st)
 
@@ -67,28 +70,66 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
   PROVIDE ref_bitmask_energy
 
   allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
-  allocate(ut(N_st_8,n))
+  allocate( ut(N_st_8,n))
 
   v_0 = 0.d0
 
-  do i=1,n
-    do istate=1,N_st
-      ut(istate,i) = u_0(i,istate)
-    enddo
-  enddo
-
   call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
   call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
 
   !$OMP PARALLEL DEFAULT(NONE)                                       &
-      !$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
+      !$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
-      !$OMP SHARED(n,H_jj,keys_tmp,ut,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
+      !$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,sorted,shortcut,sort_idx,version,N_st,N_st_8) 
-  allocate(vt(N_st_8,n))
+  allocate(vt(N_st_8,n),st(N_st_8,n))
   Vt = 0.d0
+  St = 0.d0
+
+  !$OMP DO
+  do i=1,n
+    do istate=1,N_st
+      ut(istate,i) = u_0(sort_idx(i,2),istate)
+    enddo
+  enddo
+  !$OMP END DO
+
+  !$OMP DO SCHEDULE(dynamic)
+  do sh=1,shortcut(0,2)
+    do i=shortcut(sh,2),shortcut(sh+1,2)-1
+      org_i = sort_idx(i,2)
+      do j=shortcut(sh,2),shortcut(sh+1,2)-1
+        org_j = sort_idx(j,2)
+        ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
+        if (ext > 4) cycle
+        do ni=2,Nint
+          ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
+          if (ext > 4) exit
+        end do
+        if(ext == 4) then
+            call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
+            call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
+            do istate=1,n_st
+              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
+              st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
+            enddo
+        end if
+      end do
+    end do
+  enddo
+  !$OMP END DO
+
+  !$OMP DO
+  do i=1,n
+    do istate=1,N_st
+      ut(istate,i) = u_0(sort_idx(i,1),istate)
+    enddo
+  enddo
+  !$OMP END DO
 
   !$OMP DO SCHEDULE(dynamic)
   do sh=1,shortcut(0,1)
-    do sh2=sh,shortcut(0,1)
+    do sh2=1,shortcut(0,1)
+      if (sh==sh2) cycle
+
       exa = 0
       do ni=1,Nint
         exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
@@ -99,75 +140,123 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
 
       do i=shortcut(sh,1),shortcut(sh+1,1)-1
         org_i = sort_idx(i,1)
-        if(sh==sh2) then
-          endi = i-1
-        else
-          endi = shortcut(sh2+1,1)-1
-        end if
         do ni=1,Nint
           sorted_i(ni) = sorted(ni,i,1)
         enddo
 
-        do j=shortcut(sh2,1),endi
+        do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
-          org_j = sort_idx(j,1)
+          ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
-          ext = exa
+          if (ext > 4) cycle
-          do ni=1,Nint
+          do ni=2,Nint
             ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
+            if (ext > 4) exit
           end do
           if(ext <= 4) then
-            call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
+            org_j = sort_idx(j,1)
-            do istate=1,N_st
+            call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
-              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
+            if (hij /= 0.d0) then
-              vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
+              do istate=1,n_st
-            enddo
+                vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
+              enddo
+            endif
+            if (ext /= 2) then
+              call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
+              if (s2 /= 0.d0) then
+                do istate=1,n_st
+                  st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
+                enddo
+              endif
+            endif
           endif
         enddo
+        
+      enddo
+    enddo
+
+    exa = 0
+
+    do i=shortcut(sh,1),shortcut(sh+1,1)-1
+      org_i = sort_idx(i,1)
+      do ni=1,Nint
+        sorted_i(ni) = sorted(ni,i,1)
+      enddo
+
+      do j=shortcut(sh,1),i-1
+        ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
+        if (ext > 4) cycle
+        do ni=2,Nint
+          ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
+          if (ext > 4) exit
+        end do
+        if(ext <= 4) then
+          org_j = sort_idx(j,1)
+          call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
+          if (hij /= 0.d0) then
+            do istate=1,n_st
+              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
+            enddo
+          endif
+          if (ext /= 2) then
+            call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
+            if (s2 /= 0.d0) then
+              do istate=1,n_st
+                st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
+              enddo
+            endif
+          endif
+        endif
+      enddo
+      
+      do j=i+1,shortcut(sh+1,1)-1
+        if (i==j) cycle
+        ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
+        if (ext > 4) cycle
+        do ni=2,Nint
+          ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
+          if (ext > 4) exit
+        end do
+        if(ext <= 4) then
+          org_j = sort_idx(j,1)
+          call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
+          if (hij /= 0.d0) then
+            do istate=1,n_st
+              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
+            enddo
+          endif
+          if (ext /= 2) then
+            call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
+            if (s2 /= 0.d0) then
+              do istate=1,n_st
+                st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
+              enddo
+            endif
+          endif
+        endif
       enddo
     enddo
   enddo
-  !$OMP END DO NOWAIT
+  !$OMP END DO 
 
-  !$OMP DO SCHEDULE(dynamic)
+  !$OMP CRITICAL (u0Hu0)
-  do sh=1,shortcut(0,2)
-    do i=shortcut(sh,2),shortcut(sh+1,2)-1
-      org_i = sort_idx(i,2)
-      do j=shortcut(sh,2),i-1
-        org_j = sort_idx(j,2)
-        ext = 0
-        do ni=1,Nint
-          ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
-        end do
-        if(ext == 4) then
-          call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
-          do istate=1,N_st
-            vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
-            vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
-          enddo
-        end if
-      end do
-    end do
-  enddo
-  !$OMP END DO NOWAIT
-  
-  !$OMP CRITICAL
   do istate=1,N_st
-    do i=n,1,-1
+    do i=1,n
       v_0(i,istate) = v_0(i,istate) + vt(istate,i)
     enddo
   enddo
-  !$OMP END CRITICAL
+  !$OMP END CRITICAL (u0Hu0)
 
-  deallocate(vt)
+  deallocate(vt,st)
   !$OMP END PARALLEL
 
   do istate=1,N_st
     do i=1,n
-      v_0(i,istate) += H_jj(i) * u_0(i,istate)
+      v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
     enddo
   enddo
   deallocate (shortcut, sort_idx, sorted, version, ut)
 end
 
+
 BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
   implicit none
   BEGIN_DOC
@@ -323,35 +412,38 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
   PROVIDE ref_bitmask_energy
 
   allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
-  allocate(ut(N_st_8,n))
+  allocate( ut(N_st_8,n))
 
   v_0 = 0.d0
   s_0 = 0.d0
 
-  do i=1,n
-    do istate=1,N_st
-      ut(istate,i) = u_0(i,istate)
-    enddo
-  enddo
-
   call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
   call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
 
   !$OMP PARALLEL DEFAULT(NONE)                                       &
       !$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
-      !$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8) 
+      !$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8) 
   allocate(vt(N_st_8,n),st(N_st_8,n))
   Vt = 0.d0
   St = 0.d0
 
+  !$OMP DO
+  do i=1,n
+    do istate=1,N_st
+      ut(istate,i) = u_0(sort_idx(i,2),istate)
+    enddo
+  enddo
+  !$OMP END DO
+
   !$OMP DO SCHEDULE(dynamic)
   do sh=1,shortcut(0,2)
     do i=shortcut(sh,2),shortcut(sh+1,2)-1
       org_i = sort_idx(i,2)
-      do j=shortcut(sh,2),i-1
+      do j=shortcut(sh,2),shortcut(sh+1,2)-1
         org_j = sort_idx(j,2)
-        ext = 0
+        ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
-        do ni=1,Nint
+        if (ext > 4) cycle
+        do ni=2,Nint
           ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
           if (ext > 4) exit
         end do
@@ -359,19 +451,28 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
             call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
             call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
             do istate=1,n_st
-              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
+              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
-              vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
+              st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
-              st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
-              st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
             enddo
         end if
       end do
     end do
   enddo
-  !$OMP END DO NOWAIT
+  !$OMP END DO
+
+  !$OMP DO
+  do i=1,n
+    do istate=1,N_st
+      ut(istate,i) = u_0(sort_idx(i,1),istate)
+    enddo
+  enddo
+  !$OMP END DO
+
+  !$OMP DO SCHEDULE(dynamic)
   do sh=1,shortcut(0,1)
-    !$OMP DO SCHEDULE(dynamic)
+    do sh2=1,shortcut(0,1)
-    do sh2=sh,shortcut(0,1)
+      if (sh==sh2) cycle
+
       exa = 0
       do ni=1,Nint
         exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
@@ -382,18 +483,14 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
 
       do i=shortcut(sh,1),shortcut(sh+1,1)-1
         org_i = sort_idx(i,1)
-        if(sh==sh2) then
-          endi = i-1
-        else
-          endi = shortcut(sh2+1,1)-1
-        end if
         do ni=1,Nint
           sorted_i(ni) = sorted(ni,i,1)
         enddo
 
-        do j=shortcut(sh2,1),endi
+        do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
-          ext = exa
+          ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
-          do ni=1,Nint
+          if (ext > 4) cycle
+          do ni=2,Nint
             ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
             if (ext > 4) exit
           end do
@@ -402,25 +499,86 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
             call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
             if (hij /= 0.d0) then
               do istate=1,n_st
-                vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
+                vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
-                vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
               enddo
             endif
             if (ext /= 2) then
               call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
               if (s2 /= 0.d0) then
                 do istate=1,n_st
-                  st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
+                  st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
-                  st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
                 enddo
               endif
             endif
           endif
         enddo
+        
+      enddo
+    enddo
+
+    exa = 0
+
+    do i=shortcut(sh,1),shortcut(sh+1,1)-1
+      org_i = sort_idx(i,1)
+      do ni=1,Nint
+        sorted_i(ni) = sorted(ni,i,1)
+      enddo
+
+      do j=shortcut(sh,1),i-1
+        ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
+        if (ext > 4) cycle
+        do ni=2,Nint
+          ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
+          if (ext > 4) exit
+        end do
+        if(ext <= 4) then
+          org_j = sort_idx(j,1)
+          call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
+          if (hij /= 0.d0) then
+            do istate=1,n_st
+              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
+            enddo
+          endif
+          if (ext /= 2) then
+            call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
+            if (s2 /= 0.d0) then
+              do istate=1,n_st
+                st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
+              enddo
+            endif
+          endif
+        endif
+      enddo
+      
+      do j=i+1,shortcut(sh+1,1)-1
+        if (i==j) cycle
+        ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
+        if (ext > 4) cycle
+        do ni=2,Nint
+          ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
+          if (ext > 4) exit
+        end do
+        if(ext <= 4) then
+          org_j = sort_idx(j,1)
+          call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
+          if (hij /= 0.d0) then
+            do istate=1,n_st
+              vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
+            enddo
+          endif
+          if (ext /= 2) then
+            call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
+            if (s2 /= 0.d0) then
+              do istate=1,n_st
+                st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
+              enddo
+            endif
+          endif
+        endif
       enddo
     enddo
-    !$OMP END DO NOWAIT
   enddo
+  !$OMP END DO 
 
   !$OMP CRITICAL (u0Hu0)
   do istate=1,N_st

src/Determinants/Fock_diag.irp.f

@@ -19,6 +19,15 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
   fock_diag_tmp = 0.d0
   E0 = 0.d0
 
+  if (Ne(1) /= elec_alpha_num) then
+    print *,  'Error in build_fock_tmp (alpha)', Ne(1), Ne(2)
+    stop -1
+  endif
+  if (Ne(2) /= elec_beta_num) then
+    print *, 'Error in build_fock_tmp (beta)', Ne(1), Ne(2)
+    stop -1
+  endif
+
   ! Occupied MOs
   do ii=1,elec_alpha_num
     i = occ(ii,1)

src/Determinants/README.rst

@@ -15,23 +15,31 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1458>`_
+`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1421>`_
   Needed for diag_H_mat_elem
 
 
-`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L392>`_
+`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L431>`_
   Max and min values of the coefficients
 
 
-`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L393>`_
+`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L432>`_
   Max and min values of the coefficients
 
 
-`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1504>`_
+`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1467>`_
   Needed for diag_H_mat_elem
 
 
-`apply_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1713>`_
+`apply_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L747>`_
+  Undocumented
+
+
+`apply_hole <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L877>`_
+  Undocumented
+
+
+`apply_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L827>`_
   Undocumented
 
 
@@ -39,16 +47,24 @@ Documentation
   Undocumented
 
 
+`apply_particle <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L855>`_
+  Undocumented
+
+
+`apply_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L798>`_
+  Undocumented
+
+
 `bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L5>`_
   Energy of the reference bitmask used in Slater rules
 
 
-`bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L356>`_
+`bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L422>`_
   Gives the inidices(+1) of the bits set to 1 in the bit string
   For alpha/beta determinants
 
 
-`bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L394>`_
+`bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L460>`_
   Gives the inidices(+1) of the bits set to 1 in the bit string
   For alpha/beta determinants
 
@@ -58,72 +74,15 @@ Documentation
   determinant. F_00 is <i|H|i> = E0.
 
 
-`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L37>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L2>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L38>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L3>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L36>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L1>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L18>`_
-  N_states lowest eigenvalues of the CI matrix
-
-
-`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L28>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L27>`_
-  Eigenvectors/values of the CI matrix
-
-
-`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L1>`_
-  N_states_diag lowest eigenvalues of the CI matrix
-
-
 `cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/truncate_wf.irp.f#L1>`_
   Undocumented
 
 
-`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/SC2.irp.f#L1>`_
+`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L245>`_
-  CISD+SC2 method              :: take off all the disconnected terms of a CISD (selected or not)
-  .br
-  dets_in : bitmasks corresponding to determinants
-  .br
-  u_in : guess coefficients on the various states. Overwritten
-  on exit
-  .br
-  dim_in : leftmost dimension of u_in
-  .br
-  sze : Number of determinants
-  .br
-  N_st : Number of eigenstates
-  .br
-  Initial guess vectors are not necessarily orthonormal
-
-
-`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L226>`_
   Undocumented
 
 
-`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L324>`_
+`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L345>`_
   Undocumented
 
 
@@ -136,11 +95,11 @@ Documentation
   Undocumented
 
 
-`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L844>`_
+`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L807>`_
   Undocumented
 
 
-`create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L899>`_
+`create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L862>`_
   Undocumented
 
 
@@ -149,62 +108,6 @@ Documentation
   of alpha and beta determinants
 
 
-`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L626>`_
-  True if the Davidson algorithm is converged
-
-
-`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L618>`_
-  Can be : [  energy  | residual | both | wall_time | cpu_time | iterations ]
-
-
-`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L18>`_
-  Davidson diagonalization.
-  .br
-  dets_in : bitmasks corresponding to determinants
-  .br
-  u_in : guess coefficients on the various states. Overwritten
-  on exit
-  .br
-  dim_in : leftmost dimension of u_in
-  .br
-  sze : Number of determinants
-  .br
-  N_st : Number of eigenstates
-  .br
-  iunit : Unit number for the I/O
-  .br
-  Initial guess vectors are not necessarily orthonormal
-
-
-`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L288>`_
-  Davidson diagonalization with specific diagonal elements of the H matrix
-  .br
-  H_jj : specific diagonal H matrix elements to diagonalize de Davidson
-  .br
-  dets_in : bitmasks corresponding to determinants
-  .br
-  u_in : guess coefficients on the various states. Overwritten
-  on exit
-  .br
-  dim_in : leftmost dimension of u_in
-  .br
-  sze : Number of determinants
-  .br
-  N_st : Number of eigenstates
-  .br
-  iunit : Unit for the I/O
-  .br
-  Initial guess vectors are not necessarily orthonormal
-
-
-`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L1>`_
-  Max number of Davidson iterations
-
-
-`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L9>`_
-  Max number of Davidson sizes
-
-
 `decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L76>`_
   Decodes the exc arrays returned by get_excitation.
   h1,h2 : Holes
@@ -213,6 +116,14 @@ Documentation
   degree : Degree of excitation
 
 
+`decode_exc_int2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L142>`_
+  Decodes the exc arrays returned by get_excitation.
+  h1,h2 : Holes
+  p1,p2 : Particles
+  s1,s2 : Spins (1:alpha, 2:beta)
+  degree : Degree of excitation
+
+
 `det_alpha_norm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L353>`_
   Norm of the alpha and beta spin determinants in the wave function:
   .br
@@ -225,15 +136,11 @@ Documentation
   ||Da||_i \sum_j C_{ij}**2
 
 
-`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L139>`_
+`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L120>`_
   det_coef
 
 
-`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L69>`_
+`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L178>`_
-  Undocumented
-
-
-`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L235>`_
   det_occ
 
 
@@ -245,44 +152,29 @@ Documentation
   Transform a determinant to an occupation pattern
 
 
-`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L1>`_
+`detcmp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L723>`_
+  Undocumented
+
+
+`deteq <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L706>`_
+  Undocumented
+
+
+`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
   Diagonalization algorithm (Davidson or Lapack)
 
 
-`diag_h_elements_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L29>`_
+`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1359>`_
-  Eigenvectors/values of the CI matrix
-
-
-`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1396>`_
   Computes <i|H|i>
 
 
-`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1327>`_
+`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1290>`_
   Computes <i|H|i> when i is at most a double excitation from
   a reference.
 
 
-`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L258>`_
+`diagonalize_s2_betweenstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L302>`_
-  Replace the coefficients of the CI states by the coefficients of the
+  You enter with nstates vectors in u_0 that may be coupled by S^2
-  eigenstates of the CI matrix
-
-
-`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L73>`_
-  Replace the coefficients of the CI states by the coefficients of the
-  eigenstates of the CI matrix
-
-
-`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L48>`_
-  Replace the coefficients of the CI states_diag by the coefficients of the
-  eigenstates of the CI matrix
-
-
-`diagonalize_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L120>`_
-  Diagonalize the S^2 operator within the n_states_diag states required. Notice : the vectors are sorted by increasing S^2 values.
-
-
-`diagonalize_s2_betweenstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L268>`_
-  You enter with nstates vectors in psi_coefs_inout that may be coupled by S^2
   The subroutine diagonalize the S^2 operator in the basis of these states.
   The vectors that you obtain in output are no more coupled by S^2,
   which does not necessary mean that they are eigenfunction of S^2.
@@ -349,7 +241,7 @@ Documentation
   idx(0) is the number of determinants that interact with key1
 
 
-`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L231>`_
+`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L232>`_
   returns the array idx which contains the index of the
   .br
   determinants in the array key1 that interact
@@ -359,7 +251,7 @@ Documentation
   idx(0) is the number of determinants that interact with key1
 
 
-`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L327>`_
+`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L326>`_
   standard filter_connected_i_H_psi but returns in addition
   .br
   the array of the index of the non connected determinants to key1
@@ -371,18 +263,22 @@ Documentation
   to repeat the excitations
 
 
-`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_lowest_state.irp.f#L1>`_
+`flip_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L354>`_
-  Select all the determinants with the lowest energy as a starting point.
+  Undocumented
 
 
 `generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L503>`_
   Create a wave function from all possible alpha x beta determinants
 
 
-`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L142>`_
+`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L208>`_
   Returns the two excitation operators between two doubly excited determinants and the phase
 
 
+`get_double_excitation_phase <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1530>`_
+  Undocumented
+
+
 `get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L30>`_
   Returns the excitation operators between two determinants and the phase
 
@@ -391,7 +287,7 @@ Documentation
   Returns the excitation degree between two determinants
 
 
-`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1232>`_
+`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1200>`_
   Applies get_excitation_degree to an array of determinants
 
 
@@ -407,27 +303,23 @@ Documentation
   Returns the index of the determinant in the ``psi_det_sorted_bit`` array
 
 
-`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L277>`_
+`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L343>`_
   Returns the excitation operator between two singly excited determinants and the phase
 
 
-`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1550>`_
+`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1513>`_
   Returns a list of occupation numbers from a bitstring
 
 
+`get_phase <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1627>`_
+  Returns the phase between key1 and key2
+
+
 `get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L1>`_
   Returns <S^2>
 
 
-`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L109>`_
+`get_uj_s2_ui <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L253>`_
-  Undocumented
-
-
-`get_s2_u0_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L82>`_
-  Undocumented
-
-
-`get_uj_s2_ui <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L217>`_
   returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
   psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
 
@@ -458,27 +350,19 @@ Documentation
   Undocumented
 
 
-`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1593>`_
+`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L500>`_
-  Computes v_0 = H|u_0>
-  .br
-  n : number of determinants
-  .br
-  H_jj : array of <j|H|j>
-
-
-`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L434>`_
   Returns <i|H|j> where i and j are determinants
 
 
-`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L570>`_
+`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L602>`_
   Returns <i|H|j> where i and j are determinants
 
 
-`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L706>`_
+`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L704>`_
   Returns <i|H|j> where i and j are determinants
 
 
-`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L971>`_
+`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L938>`_
   Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
   .br
   Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
@@ -487,14 +371,14 @@ Documentation
   minilists
 
 
-`i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1027>`_
+`i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L994>`_
   Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
   .br
   Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
   is connected. The |J> are searched in short pre-computed lists.
 
 
-`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1129>`_
+`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1097>`_
   <key|H|psi> for the various Nstate
   .br
   returns in addition
@@ -508,7 +392,7 @@ Documentation
   to repeat the excitations
 
 
-`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1176>`_
+`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1144>`_
   <key|H|psi> for the various Nstate
   .br
   returns in addition
@@ -522,10 +406,17 @@ Documentation
   to repeat the excitations
 
 
-`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1082>`_
+`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1050>`_
   <key|H|psi> for the various Nstates
 
 
+`i_s2_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L421>`_
+  Computes <i|S2|Psi> = \sum_J c_J <i|S2|J>.
+  .br
+  Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
+  is connected. The |J> are searched in short pre-computed lists.
+
+
 `idx_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L5>`_
   CAS wave function, defined from the application of the CAS bitmask on the
   determinants. idx_cas gives the indice of the CAS determinant in psi_det.
@@ -537,11 +428,15 @@ Documentation
   idx_non_cas gives the indice of the determinant in psi_det.
 
 
-`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L159>`_
+`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L157>`_
   Undocumented
 
 
-`is_connected_to_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L192>`_
+`is_connected_to_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L212>`_
+  Undocumented
+
+
+`is_generable_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L191>`_
   Undocumented
 
 
@@ -557,7 +452,7 @@ Documentation
   Undocumented
 
 
-`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L33>`_
+`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L50>`_
   Maximum degree of excitation in the wf
 
 
@@ -573,7 +468,7 @@ Documentation
   Undocumented
 
 
-`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
+`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L20>`_
   Number of determinants in the wave function
 
 
@@ -598,7 +493,7 @@ Documentation
   Maximum number of determinants diagonalized by Jacobi
 
 
-`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L293>`_
+`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L236>`_
   Max number of determinants in the wave function when you select for a given property
 
 
@@ -630,10 +525,6 @@ Documentation
   Number of states to consider
 
 
-`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/options.irp.f#L1>`_
-  Number of states to consider for the diagonalization
-
-
 `neutral_no_hund_in_couple <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L220>`_
   n_couples is the number of couples of orbitals to be checked
   couples(i,1) = first orbital of the ith couple
@@ -696,15 +587,15 @@ Documentation
   rho(alpha) - rho(beta)
 
 
-`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L178>`_
+`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L159>`_
   If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
 
 
-`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L274>`_
+`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L292>`_
   Contribution of determinants to the state-averaged density
 
 
-`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L304>`_
+`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L326>`_
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
 
@@ -756,7 +647,7 @@ Documentation
   function.
 
 
-`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L228>`_
+`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L246>`_
   The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
   is empty
 
@@ -765,26 +656,26 @@ Documentation
   Undocumented
 
 
-`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L390>`_
+`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L429>`_
   Max and min values of the coefficients
 
 
-`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L391>`_
+`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L430>`_
   Max and min values of the coefficients
 
 
-`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L303>`_
+`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L325>`_
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
 
-`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L334>`_
+`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L373>`_
   Determinants on which we apply <i|H|psi> for perturbation.
   They are sorted by determinants interpreted as integers. Useful
   to accelerate the search of a random determinant in the wave
   function.
 
 
-`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L66>`_
+`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L83>`_
   The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
   is empty
 
@@ -805,15 +696,15 @@ Documentation
   Unique beta determinants
 
 
-`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L48>`_
+`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L65>`_
   Size of the psi_det/psi_coef arrays
 
 
-`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_
+`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L324>`_
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
 
-`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L333>`_
+`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L372>`_
   Determinants on which we apply <i|H|psi> for perturbation.
   They are sorted by determinants interpreted as integers. Useful
   to accelerate the search of a random determinant in the wave
@@ -860,7 +751,7 @@ Documentation
   Undocumented
 
 
-`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L415>`_
+`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L454>`_
   Reads the determinants from the EZFIO file
 
 
@@ -885,11 +776,25 @@ Documentation
   be set before calling this function.
 
 
-`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L255>`_
+`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L198>`_
   Force the wave function to be an eigenfunction of S^2
 
 
-`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L67>`_
+`s2_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L105>`_
+  Computes v_0 = S^2|u_0>
+  .br
+  n : number of determinants
+  .br
+
+
+`s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L121>`_
+  Computes v_0  = S^2|u_0>
+  .br
+  n : number of determinants
+  .br
+
+
+`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L66>`_
   array of the averaged values of the S^2 operator on the various states
 
 
@@ -913,23 +818,23 @@ Documentation
   Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
 
 
-`save_ref_determinant <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L461>`_
+`save_ref_determinant <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L500>`_
   Undocumented
 
 
-`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L472>`_
+`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L511>`_
   Save the wave function into the EZFIO file
 
 
-`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L491>`_
+`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L530>`_
   Save the wave function into the EZFIO file
 
 
-`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L579>`_
+`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L618>`_
   Save the wave function into the EZFIO file
 
 
-`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L482>`_
+`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L521>`_
   Save the wave function into the EZFIO file
 
 
@@ -947,49 +852,25 @@ Documentation
   for a given couple of hole/particle excitations i.
 
 
-`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L234>`_
+`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L386>`_
-  Uncodumented : TODO
-
-
-`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L164>`_
-  Uncodumented : TODO
-
-
-`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L135>`_
-  Uncodumented : TODO
-
-
-`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L347>`_
   Determinants are sorted are sorted according to their det_search_key.
   Useful to accelerate the search of a random determinant in the wave
   function.
 
 
 `spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L9>`_
-  Return an integer*8 corresponding to a determinant index for searching
+  Return an integer(8) corresponding to a determinant index for searching
 
 
 `state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L201>`_
   Weights in the state-average calculation of the density matrix
 
 
-`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L91>`_
+`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L140>`_
-  Uncodumented : TODO
-
-
-`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L159>`_
   Energy that should be obtained when truncating the wave function (optional)
 
 
-`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L18>`_
+`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L217>`_
-  convergence of the correlation energy of SC2 iterations
-
-
-`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L197>`_
-  Thresholds of Davidson's algorithm
-
-
-`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L274>`_
   Thresholds on generators (fraction of the norm)
 
 
@@ -997,8 +878,8 @@ Documentation
   Thresholds on selectors (fraction of the norm)
 
 
-`u0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1566>`_
+`u_0_s2_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L78>`_
-  Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
+  Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
   .br
   n : number of determinants
   .br

src/Determinants/density_matrix.irp.f

@@ -194,7 +194,6 @@ subroutine set_natural_mos
  double precision, allocatable :: tmp(:,:)
 
  label = "Natural"
-! call mo_as_eigvectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,label,-1)
  call mo_as_svd_vectors_of_mo_matrix(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,mo_tot_num,label)
 
 end

src/Determinants/filter_connected.irp.f

@@ -1,4 +1,102 @@
 
+subroutine filter_not_connected(key1,key2,Nint,sze,idx)
+  use bitmasks
+ implicit none
+  BEGIN_DOC
+  ! Returns the array idx which contains the index of the 
+  !
+  ! determinants in the array key1 that DO NOT interact 
+  !
+  ! via the H operator with key2.
+  !
+  ! idx(0) is the number of determinants that DO NOT interact with key1
+  END_DOC
+  integer, intent(in)            :: Nint, sze
+  integer(bit_kind), intent(in)  :: key1(Nint,2,sze)
+  integer(bit_kind), intent(in)  :: key2(Nint,2)
+  integer, intent(out)           :: idx(0:sze)
+  
+  integer                        :: i,j,l
+  integer                        :: degree_x2
+  
+
+  ASSERT (Nint > 0)
+  ASSERT (sze >= 0)
+
+  l=1
+  
+  if (Nint==1) then
+    
+    !DIR$ LOOP COUNT (1000)
+    do i=1,sze
+      degree_x2 = popcnt(    xor( key1(1,1,i), key2(1,1))) &
+                + popcnt(    xor( key1(1,2,i), key2(1,2)))
+      if (degree_x2 > 4) then
+        idx(l) = i
+        l = l+1
+      else
+        cycle
+      endif
+    enddo
+    
+  else if (Nint==2) then
+    
+    !DIR$ LOOP COUNT (1000)
+    do i=1,sze
+      degree_x2 =  popcnt(xor( key1(1,1,i), key2(1,1))) +            &
+          popcnt(xor( key1(2,1,i), key2(2,1))) +                     &
+          popcnt(xor( key1(1,2,i), key2(1,2))) +                     &
+          popcnt(xor( key1(2,2,i), key2(2,2)))
+      if (degree_x2 > 4) then
+        idx(l) = i
+        l = l+1
+      else
+        cycle
+      endif
+    enddo
+    
+  else if (Nint==3) then
+    
+    !DIR$ LOOP COUNT (1000)
+    do i=1,sze
+      degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) +             &
+          popcnt(xor( key1(1,2,i), key2(1,2))) +                     &
+          popcnt(xor( key1(2,1,i), key2(2,1))) +                     &
+          popcnt(xor( key1(2,2,i), key2(2,2))) +                     &
+          popcnt(xor( key1(3,1,i), key2(3,1))) +                     &
+          popcnt(xor( key1(3,2,i), key2(3,2)))
+      if (degree_x2 > 4) then
+        idx(l) = i
+        l = l+1
+      else
+        cycle
+      endif
+    enddo
+    
+  else
+    
+    !DIR$ LOOP COUNT (1000)
+    do i=1,sze
+      degree_x2 = 0
+      !DEC$ LOOP COUNT MIN(4)
+      do j=1,Nint
+        degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
+            popcnt(xor( key1(j,2,i), key2(j,2)))
+        if (degree_x2 > 4) then
+        idx(l) = i
+        l = l+1
+        endif
+      enddo
+      if (degree_x2 <= 5) then
+          exit
+      endif
+    enddo
+    
+  endif
+  idx(0) = l-1
+end
+
+
 subroutine filter_connected(key1,key2,Nint,sze,idx)
   use bitmasks
   implicit none

src/Determinants/slater_rules.irp.f

@@ -1041,13 +1041,15 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
   double precision               :: phase
   integer                        :: exc(0:2,2,2)
   double precision               :: hij
-  integer                        :: idx(0:Ndet)
+  integer, allocatable           :: idx(:)
   
   ASSERT (Nint > 0)
   ASSERT (N_int == Nint)
   ASSERT (Nstate > 0)
   ASSERT (Ndet > 0)
   ASSERT (Ndet_max >= Ndet)
+  allocate(idx(0:Ndet))
+  
   i_H_psi_array = 0.d0
   
   call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
@@ -1089,7 +1091,7 @@ subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,
   double precision               :: phase
   integer                        :: exc(0:2,2,2)
   double precision               :: hij
-  integer                        :: idx(0:Ndet)
+  integer, allocatable           :: idx(:)
   BEGIN_DOC
 ! Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
 !
@@ -1102,6 +1104,7 @@ subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,
   ASSERT (Nstate > 0)
   ASSERT (Ndet > 0)
   ASSERT (Ndet_max >= Ndet)
+  allocate(idx(0:Ndet))
   i_H_psi_array = 0.d0
   
   call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx)
@@ -1148,7 +1151,8 @@ subroutine i_H_psi_sec_ord(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array
   double precision               :: phase
   integer                        :: exc(0:2,2,2)
   double precision               :: hij
-  integer                        :: idx(0:Ndet),n_interact
+  integer,allocatable            :: idx(:)
+  integer                        :: n_interact
   BEGIN_DOC
   ! <key|H|psi> for the various Nstates
   END_DOC
@@ -1158,6 +1162,7 @@ subroutine i_H_psi_sec_ord(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array
   ASSERT (Nstate > 0)
   ASSERT (Ndet > 0)
   ASSERT (Ndet_max >= Ndet)
+  allocate(idx(0:Ndet))
   i_H_psi_array = 0.d0
   call filter_connected_i_H_psi0(keys,key,Nint,Ndet,idx)
   n_interact = 0
@@ -1207,7 +1212,7 @@ subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx
   double precision               :: phase
   integer                        :: exc(0:2,2,2)
   double precision               :: hij
-  integer                        :: idx(0:Ndet)
+  integer,allocatable            :: idx(:)
   
   ASSERT (Nint > 0)
   ASSERT (N_int == Nint)
@@ -1215,6 +1220,7 @@ subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx
   ASSERT (Ndet > 0)
   ASSERT (Ndet_max >= Ndet)
   i_H_psi_array = 0.d0
+  allocate(idx(0:Ndet))
   call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
   do ii=1,idx(0)
     i = idx(ii)
@@ -1254,7 +1260,7 @@ subroutine i_H_psi_SC2_verbose(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_a
   double precision               :: phase
   integer                        :: exc(0:2,2,2)
   double precision               :: hij
-  integer                        :: idx(0:Ndet)
+  integer,allocatable            :: idx(:)
   
   ASSERT (Nint > 0)
   ASSERT (N_int == Nint)
@@ -1262,6 +1268,7 @@ subroutine i_H_psi_SC2_verbose(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_a
   ASSERT (Ndet > 0)
   ASSERT (Ndet_max >= Ndet)
   i_H_psi_array = 0.d0
+  allocate(idx(0:Ndet))
   call filter_connected_i_H_psi0_SC2(keys,key,Nint,Ndet,idx,idx_repeat)
   print*,'--------'
   do ii=1,idx(0)

src/Electrons/README.rst

@@ -44,7 +44,7 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_
+`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L25>`_
   Numbers of electrons alpha ("up")
 
 

src/Ezfio_files/README.rst

@@ -219,6 +219,10 @@ output_cas_sd
   Initial CPU and wall times when printing in the output files
 
 
+output_davidson
+  Output file for Davidson
+
+
 output_determinants
   Output file for Determinants
 
@@ -235,6 +239,10 @@ output_full_ci
   Output file for Full_CI
 
 
+output_full_ci_zmq
+  Output file for Full_CI_ZMQ
+
+
 output_generators_cas
   Output file for Generators_CAS
 
@@ -267,14 +275,14 @@ output_moguess
   Output file for MOGuess
 
 
-output_mrcc_cassd
-  Output file for MRCC_CASSD
-
-
 output_mrcc_utils
   Output file for MRCC_Utils
 
 
+output_mrcepa0
+  Output file for mrcepa0
+
+
 output_nuclei
   Output file for Nuclei
 

src/Integrals_Bielec/README.rst

@@ -45,7 +45,7 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L42>`_
+`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L40>`_
   Adds integrals to tha MO map according to some bitmask
 
 
@@ -54,7 +54,7 @@ Documentation
   i(r1) j(r1) 1/r12 k(r2) l(r2)
 
 
-`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L412>`_
+`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L414>`_
   Needed to compute Schwartz inequalities
 
 
@@ -68,7 +68,7 @@ Documentation
   i(r1) j(r2) 1/r12 k(r1) l(r2)
 
 
-`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L181>`_
+`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L123>`_
   Collects results from the AO integral calculation
 
 
@@ -84,11 +84,23 @@ Documentation
   Computes a buffer of integrals. i is the ID of the current thread.
 
 
+`ao_integrals_cache <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L123>`_
+  Cache of AO integrals for fast access
+
+
+`ao_integrals_cache_max <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L113>`_
+  Min and max values of the AOs for which the integrals are in the cache
+
+
+`ao_integrals_cache_min <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L112>`_
+  Min and max values of the AOs for which the integrals are in the cache
+
+
 `ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
   AO integrals
 
 
-`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L46>`_
+`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L44>`_
   If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
 
 
@@ -108,11 +120,11 @@ Documentation
   Undocumented
 
 
-`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L223>`_
+`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L273>`_
   Frees the memory of the AO map
 
 
-`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L490>`_
+`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L514>`_
   Frees the memory of the MO map
 
 
@@ -120,15 +132,15 @@ Documentation
   Compute AO 1/r12 integrals for all i and fixed j,k,l
 
 
-`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1172>`_
+`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1174>`_
   Parallel client for AO integrals
 
 
-`disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L28>`_
+`disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L25>`_
   Read/Write AO integrals from/to disk [ Write | Read | None ]
 
 
-`disk_access_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L68>`_
+`disk_access_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L63>`_
   Read/Write MO integrals from/to disk [ Write | Read | None ]
 
 
@@ -136,15 +148,15 @@ Documentation
   Compute integrals on the fly
 
 
-`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L3>`_
+`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L3>`_
   Save to disk the $ao integrals
 
 
-`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L137>`_
+`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L137>`_
   Save to disk the $ao integrals
 
 
-`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L575>`_
+`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L577>`_
   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)
@@ -166,148 +178,156 @@ Documentation
   t_w(i,2,k) = t(i)
 
 
-`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L437>`_
+`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L439>`_
   Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
 
 
-`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L113>`_
+`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L155>`_
   Gets one AO bi-electronic integral from the AO map
 
 
-`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L137>`_
+`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L194>`_
   Gets multiple AO bi-electronic integral from the AO map .
   All i are retrieved for j,k,l fixed.
 
 
-`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L172>`_
+`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L222>`_
   Gets multiple AO bi-electronic integral from the AO map .
   All non-zero i are retrieved for j,k,l fixed.
 
 
-`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L214>`_
+`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L264>`_
   Returns the number of elements in the AO map
 
 
-`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L279>`_
+`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L374>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L297>`_
+`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L405>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L332>`_
+`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L438>`_
   Returns multiple integrals <ij|kl> in the MO basis, all
   i for j,k,l fixed.
 
 
-`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L363>`_
+`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L469>`_
   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.
 
 
-`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L417>`_
+`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L523>`_
   Return the number of elements in the MO map
 
 
-`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L789>`_
+`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L791>`_
   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)
 
 
-`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L708>`_
+`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L710>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L852>`_
+`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L854>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L972>`_
+`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L974>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1026>`_
+`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1028>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L886>`_
+`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L888>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L744>`_
+`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L746>`_
   recursive function involved in the bielectronic integral
 
 
-`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1088>`_
+`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1090>`_
   recursive function involved in the bielectronic integral
 
 
-`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L249>`_
+`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L299>`_
   Create new entry into AO map
 
 
-`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L263>`_
+`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L313>`_
   Create new entry into MO map, or accumulate in an existing entry
 
 
-`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L632>`_
+`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L634>`_
   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)
 
 
-`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L89>`_
+`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L89>`_
   Read from disk the $ao integrals
 
 
-`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L223>`_
+`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L223>`_
   Read from disk the $ao integrals
 
 
-`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L320>`_
+`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L425>`_
   Returns one integral <ij|kl> in the MO basis
 
 
-`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L446>`_
+`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L445>`_
   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
 
 
-`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L448>`_
+`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L447>`_
   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
 
 
-`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L314>`_
+`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L313>`_
   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
 
 
-`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L447>`_
+`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L446>`_
   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
 
 
-`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L313>`_
+`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L312>`_
   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
 
 
-`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L312>`_
+`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L311>`_
   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
 
 
-`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L473>`_
+`mo_bielec_integral_mipi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L472>`_
+  <mi|pi> and <mi|pi> - <mi|ip>. Indices are (i,m,p)
+
+
+`mo_bielec_integral_mipi_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L473>`_
+  <mi|pi> and <mi|pi> - <mi|ip>. Indices are (i,m,p)
+
+
+`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L497>`_
   Needed to compute Schwartz inequalities
 
 
@@ -319,11 +339,23 @@ Documentation
   Computes an unique index for i,j,k,l integrals
 
 
-`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L236>`_
+`mo_integrals_cache <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L340>`_
+  Cache of MO integrals for fast access
+
+
+`mo_integrals_cache_max <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L330>`_
+  Min and max values of the MOs for which the integrals are in the cache
+
+
+`mo_integrals_cache_min <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L329>`_
+  Min and max values of the MOs for which the integrals are in the cache
+
+
+`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L286>`_
   MO integrals
 
 
-`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L86>`_
+`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L82>`_
   If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
 
 
@@ -331,20 +363,16 @@ Documentation
   Aligned n_pt_max_integrals
 
 
-`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L775>`_
+`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L777>`_
   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)
 
 
-`provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L502>`_
+`provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L526>`_
   Undocumented
 
 
-`pull_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L125>`_
-  How the collector pulls the computed integrals
-
-
 `push_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L21>`_
   Push integrals in the push socket
 

src/Integrals_Monoelec/README.rst

@@ -102,7 +102,7 @@ Documentation
   interaction nuclear electron
 
 
-`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L85>`_
+`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L83>`_
   ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
   where Rk is the geometry of the kth atom
 
@@ -115,7 +115,7 @@ Documentation
   Local pseudo-potential
 
 
-`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L130>`_
+`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L144>`_
   Local pseudo-potential
 
 
@@ -153,19 +153,19 @@ Documentation
   Undocumented
 
 
-`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L230>`_
+`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L228>`_
   Undocumented
 
 
-`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L358>`_
+`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L356>`_
   Undocumented
 
 
-`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L429>`_
+`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L427>`_
   Undocumented
 
 
-`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L500>`_
+`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L498>`_
   Undocumented
 
 
@@ -200,7 +200,7 @@ Documentation
   interaction nuclear electron on the MO basis
 
 
-`mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L30>`_
+`mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L28>`_
   mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)>
   where Rk is the geometry of the kth atom
 
@@ -227,7 +227,7 @@ Documentation
   array of the integrals of MO_i * z^2 MO_j
 
 
-`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L150>`_
+`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L148>`_
   Undocumented
 
 
@@ -259,27 +259,27 @@ Documentation
   Undocumented
 
 
-`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L231>`_
+`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L260>`_
   Transposed arrays for pseudopotentials
 
 
-`pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L249>`_
+`pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L278>`_
   Transposed arrays for pseudopotentials
 
 
-`pseudo_n_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L230>`_
+`pseudo_n_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L259>`_
   Transposed arrays for pseudopotentials
 
 
-`pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L248>`_
+`pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L277>`_
   Transposed arrays for pseudopotentials
 
 
-`pseudo_v_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L229>`_
+`pseudo_v_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L258>`_
   Transposed arrays for pseudopotentials
 
 
-`pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L247>`_
+`pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L276>`_
   Transposed arrays for pseudopotentials
 
 
@@ -299,23 +299,23 @@ Documentation
   Undocumented
 
 
-`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L481>`_
+`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L479>`_
   Undocumented
 
 
-`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L545>`_
+`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L543>`_
   Undocumented
 
 
-`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L529>`_
+`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L527>`_
   Undocumented
 
 
-`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L558>`_
+`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L556>`_
   Undocumented
 
 
-`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L574>`_
+`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L572>`_
   Undocumented
 
 

src/Nuclei/README.rst

@@ -38,7 +38,7 @@ Documentation
   Array of the name of element, sorted by nuclear charge (integer)
 
 
-`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L24>`_
+`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L26>`_
   Nuclear charges
 
 

src/Utils/README.rst

@@ -28,11 +28,11 @@ Documentation
   Compute 1st dimension such that it is aligned for vectorization.
 
 
-`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L283>`_
+`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L320>`_
   Apply the rotation found by find_rotation
 
 
-`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L382>`_
+`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L371>`_
   Undocumented
 
 
@@ -55,19 +55,19 @@ Documentation
   Binomial coefficients
 
 
-`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L138>`_
+`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L136>`_
   Undocumented
 
 
-`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L155>`_
+`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L153>`_
   n!!
 
 
-`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L176>`_
+`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L197>`_
   n!!
 
 
-`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L210>`_
+`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L231>`_
   n!!
 
 
@@ -93,6 +93,10 @@ Documentation
   contains the new order of the elements.
 
 
+`dtranspose <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/transpose.irp.f#L41>`_
+  Transpose input matrix A into output matrix B
+
+
 `erf0 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L105>`_
   Undocumented
 
@@ -106,11 +110,11 @@ Documentation
   n!
 
 
-`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L125>`_
+`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L123>`_
   1/n!
 
 
-`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L264>`_
+`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L301>`_
   Find A.C = B
 
 
@@ -136,7 +140,7 @@ Documentation
   Undocumented
 
 
-`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L210>`_
+`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L247>`_
   Find C = A^-1
 
 
@@ -372,7 +376,7 @@ Documentation
   to be in integer*8 format
 
 
-`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L257>`_
+`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L278>`_
   1/i
 
 
@@ -408,7 +412,7 @@ Documentation
   contains the new order of the elements.
 
 
-`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L362>`_
+`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L399>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -419,7 +423,7 @@ Documentation
   .br
 
 
-`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L425>`_
+`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L462>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -430,7 +434,7 @@ Documentation
   .br
 
 
-`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L295>`_
+`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L332>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -441,7 +445,7 @@ Documentation
   .br
 
 
-`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L491>`_
+`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L528>`_
   Diagonalize matrix H
   .br
   H is untouched between input and ouptut
@@ -452,25 +456,33 @@ Documentation
   .br
 
 
-`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L93>`_
+`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L91>`_
   n!
 
 
-`lowercase <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L406>`_
+`lowercase <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L395>`_
   Transform to lower case
 
 
+`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/map_functions.irp.f#L70>`_
+  Undocumented
+
+
+`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/map_functions.irp.f#L1>`_
+  Undocumented
+
+
 `multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L264>`_
   Multiply two polynomials
   D(t) =! D(t) +( B(t)*C(t))
 
 
-`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L358>`_
+`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L348>`_
   Normalizes vector u
   u is expected to be aligned in memory.
 
 
-`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L283>`_
+`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L304>`_
   Number of current OpenMP threads
 
 
@@ -492,7 +504,7 @@ Documentation
   .br
 
 
-`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L128>`_
+`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L162>`_
   Compute C_new=C_old.S^-1/2 orthogonalization.
   .br
   overlap : overlap matrix
@@ -510,6 +522,19 @@ Documentation
   .br
 
 
+`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L128>`_
+  Orthogonalization using Q.R factorization
+  .br
+  A : matrix to orthogonalize
+  .br
+  LDA : leftmost dimension of A
+  .br
+  n : Number of rows of A
+  .br
+  m : Number of columns of A
+  .br
+
+
 `overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L35>`_
   Undocumented
 
@@ -607,7 +632,7 @@ Documentation
   to be in integer*8 format
 
 
-`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L548>`_
+`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L585>`_
   Undocumented
 
 
@@ -634,18 +659,22 @@ Documentation
   .br
 
 
-`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L326>`_
+`transpose <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/transpose.irp.f#L2>`_
+  Transpose input matrix A into output matrix B
+
+
+`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L334>`_
   Compute <u|u>
 
 
-`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L299>`_
+`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L320>`_
   Compute <u|v>
 
 
-`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L268>`_
+`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L289>`_
   The equivalent of cpu_time, but for the wall time.
 
 
-`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L243>`_
+`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L264>`_
   Write the last git commit in file iunit.
 

src/ZMQ/README.rst

@@ -21,59 +21,67 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L577>`_
+`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L677>`_
   Get a task from the task server
 
 
-`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L500>`_
+`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L594>`_
   Connect to the task server and obtain the worker ID
 
 
-`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L541>`_
+`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L637>`_
   Disconnect from the task server
 
 
-`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L465>`_
+`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L559>`_
   End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
 
 
-`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L305>`_
+`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L419>`_
   Terminate socket on which the results are sent.
 
 
-`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L335>`_
+`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L437>`_
   Terminate socket on which the results are sent.
 
 
-`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L375>`_
+`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L456>`_
   Terminate socket on which the results are sent.
 
 
-`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L687>`_
+`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L401>`_
+  Terminate socket on which the results are sent.
+
+
+`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L790>`_
   Terminate the socket from the application to qp_run
 
 
-`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L637>`_
+`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L737>`_
   Get a task from the task server
 
 
-`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L424>`_
+`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L490>`_
   Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
 
 
-`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L153>`_
+`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L164>`_
   Socket on which the collector and the main communicate
 
 
-`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L209>`_
+`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L224>`_
   Socket on which the results are sent. If thread is 1, use inproc
 
 
-`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L253>`_
+`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L300>`_
   Socket on which the results are sent. If thread is 1, use inproc
 
 
-`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L118>`_
+`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L360>`_
+  Socket to read the state published by the Task server
+
+
+`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L126>`_
   Socket on which the qp_run process replies
 
 
@@ -82,29 +90,41 @@ Documentation
   Example : tcp://130.120.229.139:12345
 
 
-`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L63>`_
+`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L67>`_
-  Undocumented
+  Socket which pulls the results (2)
 
 
-`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L76>`_
+`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L84>`_
   Address of the master qp_run socket
   Example : tcp://130.120.229.139:12345
 
 
-`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L608>`_
+`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L708>`_
   Get a task from the task server
 
 
+`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L855>`_
+  Undocumented
+
+
+`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L879>`_
+  Wait for the ZMQ state to be ready
+
+
+`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L907>`_
+  Wait for the ZMQ state to be ready
+
+
 `zmq_context <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L8>`_
   Context for the ZeroMQ library
 
 
-`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L716>`_
+`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L813>`_
   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.
 
 
-`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L105>`_
+`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L113>`_
   Return the value of the ZMQ port from the corresponding integer
 
 
@@ -113,6 +133,10 @@ Documentation
   Example : tcp://130.120.229.139:12345
 
 
+`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L530>`_
+  Set the job to Running in QP-run
+
+
 `zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L45>`_
   Socket which pulls the results (2)
 
@@ -133,6 +157,10 @@ Documentation
   Socket which pulls the results (2)
 
 
-`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L416>`_
+`zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L49>`_
+  Socket which pulls the results (2)
+
+
+`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L482>`_
   Threads executing work through the ZeroMQ interface
 

tests/bats/cassd.bats

@@ -13,7 +13,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]" 
   qp_run cassd_zmq $INPUT  
   energy="$(ezfio get cas_sd_zmq energy_pt2)"
-  eq $energy -76.2311422169983 5.E-5
+  eq $energy -76.231084536315 5.E-5
 
   ezfio set determinants n_det_max 2048 
   ezfio set determinants read_wf True
@@ -21,6 +21,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
   qp_run cassd_zmq $INPUT  
   ezfio set determinants read_wf False
   energy="$(ezfio get cas_sd_zmq energy)"
-  eq $energy -76.2300888408526   2.E-5
+  eq $energy -76.2300887947446   2.E-5
 }
 

tests/bats/mrcepa0.bats

@@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   qp_run $EXE $INPUT  
   energy="$(ezfio get mrcepa0 energy_pt2)"
-  eq $energy -76.23857580469  1.e-4
+  eq $energy -76.2385617521816 1.e-4
 }
 
 @test "MRCC H2O cc-pVDZ" {
@@ -32,7 +32,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   qp_run $EXE $INPUT  
   energy="$(ezfio get mrcepa0 energy_pt2)"
-  eq $energy -76.238510023275 2.e-4
+  eq $energy -76.2385052514433 2.e-4
 }
 
 @test "MRSC2 H2O cc-pVDZ" {
@@ -48,7 +48,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   qp_run $EXE $INPUT  
   energy="$(ezfio get mrcepa0 energy_pt2)"
-  eq $energy -76.2357889658142 2.e-4
+  eq $energy -76.235786994991  2.e-4
 }
 
 @test "MRCEPA0 H2O cc-pVDZ" {
@@ -64,6 +64,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   qp_run $EXE $INPUT  
   energy="$(ezfio get mrcepa0 energy_pt2)"
-  eq $energy -76.2417748223423 2.e-4
+  eq $energy -76.2417725924747 2.e-4
 }
 

tests/run_tests.sh

@@ -1,16 +1,14 @@
-#!/bin/bash
+#!/bin/bash -e
 
 LIST="
-
 convert.bats
 hf.bats
-foboci.bats
 pseudo.bats
 fci.bats
 cassd.bats
 mrcepa0.bats
-
 "
+#foboci.bats
 
 
 export QP_PREFIX="timeout -s 9 600"
@@ -36,4 +34,3 @@ do
   fi
 done
 
-