Merge pull request #27 from LCPQ/master

Merging

configure

@@ -71,7 +71,7 @@ from collections import namedtuple
 
 Info = namedtuple("Info", ["url", "description", "default_path"])
 
-path_github = {"head": "http://github.com/", "tail": "archive/master.tar.gz"}
+path_github = {"head": "http://github.com", "tail": "archive/master.tar.gz"}
 
 ocaml = Info(
     url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh',
@@ -180,6 +180,8 @@ def check_output(*popenargs, **kwargs):
             cmd = popenargs[0]
         error = subprocess.CalledProcessError(retcode, cmd)
         error.output = output
+#        print output
+#        print unused_err
         raise error
     return output
 
@@ -224,7 +226,7 @@ def checking(d_dependency):
 
             return a
 
-        except subprocess.CalledProcessError:
+        except (OSError,subprocess.CalledProcessError):
             default_path = d_info[binary].default_path
             if os.path.exists(default_path):
                 return default_path
@@ -341,9 +343,9 @@ _|_ | | _>  |_ (_| | | (_|  |_ | (_) | |
         extension = splitext(url)[1]
         path_archive = "Downloads/{0}{1}".format("ninja", extension)
 
-        l_cmd = ["cd install &&",
+        l_cmd = ["set -x ;", "cd install &&",
-                 "wget {0} -O {1} -o /dev/null &&".format(url, path_archive),
+                 "wget {0} -O {1} &&".format(url, path_archive),
-                 "./scripts/install_ninja.sh 2> /dev/null &&", "cd -"]
+                 "./scripts/install_ninja.sh &&", "cd -"]
 
         try:
             check_output(" ".join(l_cmd), shell=True)
@@ -497,7 +499,7 @@ def recommendation():
     print "Now :"
     print "   source {0}".format(path)
     print "   ninja"
-    print "   cd ocaml; make "
+    print "   make -C ocaml"
     print ""
     print "PS : For more info on compiling the code, read the COMPILE_RUN.md file."
 

ocaml/qp_create_ezfio_from_xyz.ml

@@ -14,7 +14,7 @@ let spec =
   +> flag "m" (optional_with_default 1 int)
      ~doc:"int Spin multiplicity (2S+1) of the molecule. Default is 1."
   +> flag "p" no_arg
-     ~doc:"Using pseudopotentials"
+     ~doc:" Using pseudopotentials"
   +> anon ("xyz_file" %: string)
 ;;
 

plugins/CAS_SD/README.rst

@@ -17,7 +17,7 @@ Documentation
   Undocumented
 
 
-`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L408>`_
+`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L414>`_
   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.
 
@@ -28,58 +28,58 @@ Documentation
   Assume N_int is already provided.
 
 
-`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L264>`_
+`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L269>`_
   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_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2586>`_
+`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2610>`_
   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_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2100>`_
+`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2118>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2404>`_
+`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2427>`_
   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_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1854>`_
+`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1872>`_
   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_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1334>`_
+`h_apply_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1346>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1658>`_
+`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1675>`_
   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_selected_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1116>`_
+`h_apply_cas_sd_selected_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1128>`_
   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_sd_selected_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L596>`_
+`h_apply_cas_sd_selected_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L602>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cas_sd_selected_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L920>`_
+`h_apply_cas_sd_selected_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L931>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.

plugins/CIS/README.rst

@@ -17,7 +17,7 @@ Documentation
   Undocumented
 
 
-`h_apply_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/H_apply.irp.f_shell_8#L408>`_
+`h_apply_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/H_apply.irp.f_shell_8#L414>`_
   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.
 
@@ -28,7 +28,7 @@ Documentation
   Assume N_int is already provided.
 
 
-`h_apply_cis_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/H_apply.irp.f_shell_8#L264>`_
+`h_apply_cis_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/H_apply.irp.f_shell_8#L269>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.

plugins/CIS/cis.irp.f

@@ -2,8 +2,8 @@ program cis
   implicit none
   integer :: i
 
-  print *,   'HF      = ', HF_energy
+!  print *,   'HF      = ', HF_energy
-  print *,  'N_states = ', N_states
+!  print *,  'N_states = ', N_states
   call H_apply_cis
   print *,  'N_det = ', N_det
   do i = 1,N_states

plugins/CISD/README.rst

@@ -26,7 +26,7 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. by the `update_README.py` script.
 
-`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L408>`_
+`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L414>`_
   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.
 
@@ -37,164 +37,7 @@ Documentation
   Assume N_int is already provided.
 
 
-`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L264>`_
+`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L269>`_
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L13>`_
-  Undocumented
-
-
-`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1287>`_
-  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_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L767>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1091>`_
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L6649>`_
-  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_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L6129>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L6453>`_
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5117>`_
-  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_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5883>`_
-  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_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5363>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5687>`_
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4597>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4921>`_
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4351>`_
-  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_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3831>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4155>`_
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3585>`_
-  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_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3065>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3389>`_
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2819>`_
-  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_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2299>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2623>`_
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2053>`_
-  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_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1533>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1857>`_
-  Generate all single excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L521>`_
-  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_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L1>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L325>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.

plugins/CISD_selected/README.rst

@@ -8,158 +8,162 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. by the `update_README.py` script.
 
+`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/cisd_selection.irp.f#L1>`_
+  Undocumented
+
+
 `h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f#L13>`_
   Undocumented
 
 
-`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1287>`_
+`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5931>`_
   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_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L767>`_
+`h_apply_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5405>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1091>`_
+`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5734>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6649>`_
+`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5159>`_
   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_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6129>`_
+`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4633>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6453>`_
+`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4962>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5117>`_
+`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3615>`_
   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_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5883>`_
+`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4387>`_
   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_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5363>`_
+`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3861>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5687>`_
+`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4190>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4597>`_
+`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3089>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4921>`_
+`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3418>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4351>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2843>`_
   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_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3831>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2317>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4155>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2646>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3585>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2071>`_
   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_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3065>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1545>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3389>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1874>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2819>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1299>`_
   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_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2299>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L773>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2623>`_
+`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1102>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2053>`_
+`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L527>`_
   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_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1533>`_
+`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1857>`_
+`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L330>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L521>`_
+`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6703>`_
   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_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1>`_
+`h_apply_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6177>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L325>`_
+`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6506>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.

plugins/MRCC_Utils/README.rst

@@ -21,19 +21,19 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. by the `update_README.py` script.
 
-`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L76>`_
+`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L166>`_
   Eigenvectors/values of the CI matrix
 
 
-`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L77>`_
+`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L167>`_
   Eigenvectors/values of the CI matrix
 
 
-`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L75>`_
+`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L165>`_
   Eigenvectors/values of the CI matrix
 
 
-`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L142>`_
+`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L232>`_
   N_states lowest eigenvalues of the dressed CI matrix
 
 
@@ -77,15 +77,15 @@ Documentation
   Initial guess vectors are not necessarily orthonormal
 
 
-`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L39>`_
+`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L104>`_
   Dressing matrix in N_det basis
 
 
-`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L38>`_
+`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L103>`_
   Dressing matrix in N_det basis
 
 
-`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L157>`_
+`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L247>`_
   Replace the coefficients of the CI states by the coefficients of the
   eigenstates of the CI matrix
 
@@ -94,7 +94,7 @@ Documentation
   Undocumented
 
 
-`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/H_apply.irp.f_shell_27#L416>`_
+`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/H_apply.irp.f_shell_27#L422>`_
   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.
 
@@ -105,13 +105,13 @@ Documentation
   Assume N_int is already provided.
 
 
-`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/H_apply.irp.f_shell_27#L268>`_
+`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/H_apply.irp.f_shell_27#L273>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L50>`_
+`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L140>`_
   Dressed H with Delta_ij
 
 
@@ -123,11 +123,15 @@ Documentation
   H_jj : array of <j|H|j>
 
 
-`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L1>`_
+`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L5>`_
   cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
 
 
-`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L2>`_
+`lambda_mrcc_tmp <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L81>`_
+  Undocumented
+
+
+`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L6>`_
   cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
 
 
@@ -139,6 +143,18 @@ Documentation
   Undocumented
 
 
+`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_general.irp.f#L7>`_
+  Undocumented
+
+
+`oscillations <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L86>`_
+  Undocumented
+
+
+`pert_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L1>`_
+  Undocumented
+
+
 `psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_dress.irp.f#L3>`_
   Locks on ref determinants to fill delta_ij
 
@@ -146,3 +162,7 @@ Documentation
 `run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_general.irp.f#L1>`_
   Undocumented
 
+
+`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_general.irp.f#L69>`_
+  Undocumented
+

plugins/MRCC_Utils/mrcc_general.irp.f

@@ -1,13 +1,23 @@
 subroutine run_mrcc
   implicit none
+  call set_generators_bitmasks_as_holes_and_particles
+  call mrcc_iterations
+end
+
+subroutine mrcc_iterations
+  implicit none
+  
   integer :: i,j
 
   double precision :: E_new, E_old, delta_e
-  integer :: iteration
+  integer :: iteration,i_oscillations
+  double precision :: E_past(4)
   E_new = 0.d0
   delta_E = 1.d0
   iteration = 0
-  do while (delta_E > 1.d-10)
+  j = 1
+  i_oscillations = 0
+  do while (delta_E > 1.d-7)
     iteration += 1
     print *,  '===========================' 
     print *,  'MRCC Iteration', iteration
@@ -18,12 +28,70 @@ subroutine run_mrcc
     call diagonalize_ci_dressed
     E_new = sum(ci_energy_dressed)
     delta_E = dabs(E_new - E_old)
-    if (iteration > 20) then
+
+    E_past(j) = E_new
+    j +=1
+    if(j>4)then
+     j=1
+    endif
+    if(iteration > 4) then 
+     if(delta_E > 1.d-10)then
+      if(dabs(E_past(1) - E_past(3)) .le. delta_E .and. dabs(E_past(2) - E_past(4)).le. delta_E)then 
+       print*,'OSCILLATIONS !!!'
+       oscillations = .True.
+       i_oscillations +=1
+       lambda_mrcc_tmp = lambda_mrcc
+      endif
+     endif
+    endif
+    call save_wavefunction
+!   if (i_oscillations > 5) then
+!    exit
+!   endif
+    if (iteration > 200) then
       exit
     endif
+    print*,'------------'
+    print*,'VECTOR'
+    do i = 1, N_det_ref
+     print*,''
+     print*,'psi_ref_coef(i,1) = ',psi_ref_coef(i,1)
+     print*,'delta_ii(i,1)     = ',delta_ii(i,1)
+    enddo
+    print*,'------------'
   enddo
   call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
-  call ezfio_set_mrcc_energy(ci_energy_dressed(1))
+  call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
   call save_wavefunction
 
 end
+
+subroutine set_generators_bitmasks_as_holes_and_particles
+ implicit none
+ integer :: i,k
+ do k = 1, N_generators_bitmask
+  do i = 1, N_int
+   ! Pure single part 
+   generators_bitmask(i,1,1,k) = holes_operators(i,1)   ! holes for pure single exc alpha 
+   generators_bitmask(i,1,2,k) = particles_operators(i,1) ! particles for pure single exc alpha 
+   generators_bitmask(i,2,1,k) = holes_operators(i,2)   ! holes for pure single exc beta 
+   generators_bitmask(i,2,2,k) = particles_operators(i,2) ! particles for pure single exc beta 
+
+   ! Double excitation 
+   generators_bitmask(i,1,3,k) = holes_operators(i,1)   ! holes for first single exc alpha 
+   generators_bitmask(i,1,4,k) = particles_operators(i,1) ! particles for first single exc alpha 
+   generators_bitmask(i,2,3,k) = holes_operators(i,2)   ! holes for first single exc beta 
+   generators_bitmask(i,2,4,k) = particles_operators(i,2) ! particles for first single exc beta 
+
+   generators_bitmask(i,1,5,k) = holes_operators(i,1)   ! holes for second single exc alpha 
+   generators_bitmask(i,1,6,k) = particles_operators(i,1) ! particles for second single exc alpha 
+   generators_bitmask(i,2,5,k) = holes_operators(i,2)   ! holes for second single exc beta 
+   generators_bitmask(i,2,6,k) = particles_operators(i,2) ! particles for second single exc beta 
+
+  enddo
+ enddo
+ touch generators_bitmask
+
+
+
+end

plugins/MRCC_Utils/mrcc_utils.irp.f

@@ -1,26 +1,91 @@
+ BEGIN_PROVIDER [integer, pert_determinants, (N_states, psi_det_size) ]
+ END_PROVIDER 
+
+
  BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
 &BEGIN_PROVIDER [ double precision, lambda_pert, (N_states,psi_det_size) ] 
  implicit none
  BEGIN_DOC
  ! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
  END_DOC
- integer :: i,k
+ integer :: i,k,j
- double precision               :: ihpsi(N_states), hii
+ double precision               :: ihpsi(N_states), hii,delta_e_eff,ihpsi_current(N_states),hij
+ integer :: i_ok,i_pert,i_pert_count
+ i_ok = 0
+
+ double precision :: phase_restart(N_states),tmp
+ do k = 1, N_states
+  phase_restart(k) = dsign(1.d0,psi_ref_coef_restart(1,k)/psi_ref_coef(1,k))
+ enddo
+ i_pert_count = 0
  
  do i=1,N_det_non_ref
-   call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
+   call i_h_psi(psi_non_ref(1,1,i), psi_ref_restart, psi_ref_coef_restart, N_int, N_det_ref,&
-       size(psi_ref_coef,1), n_states, ihpsi)
+       size(psi_ref_coef_restart,1), n_states, ihpsi)
-   call i_h_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
+   call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
    do k=1,N_states
      lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
-     if (dabs(ihpsi(k)).le.1.d-3) then
+     call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,size(psi_ref_coef,1), n_states, ihpsi_current)
+     tmp = psi_non_ref_coef(i,k)/ihpsi_current(k)
+     i_pert = 1
+     if((ihpsi(k) * lambda_pert(k,i))/psi_non_ref_coef_restart(i,k) .ge. 0.5d0 & 
+        .and. (ihpsi(k) * lambda_pert(k,i))/psi_non_ref_coef_restart(i,k) > 0.d0 )then  ! test on the first order coefficient
+      i_pert = 0
+     endif
+     do j = 1, N_det_ref
+      call i_H_j(psi_non_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
+      if(dabs(hij * tmp).ge.0.5d0)then
+       i_pert_count +=1
+       i_pert = 1
+       exit
+      endif
+     enddo
+     if( i_pert == 1)then
+      pert_determinants(k,i) = i_pert
+     endif
+     if(pert_determinants(k,i) == 1)then
+       i_ok +=1
        lambda_mrcc(k,i) = lambda_pert(k,i)
      else
-       lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi(k)
+       lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
      endif
    enddo
  enddo
+!if(oscillations)then
+! print*,'AVERAGING the lambda_mrcc with those of the previous iterations'
+! do i = 1, N_det_non_ref
+!  do k = 1, N_states
 
+!   double precision :: tmp
+!   tmp = lambda_mrcc(k,i)
+!   lambda_mrcc(k,i) += lambda_mrcc_tmp(k,i)
+!   lambda_mrcc(k,i) = lambda_mrcc(k,i) * 0.5d0
+!   if(dabs(tmp - lambda_mrcc(k,i)).ge.1.d-9)then
+!   print*,''
+!   print*,'i = ',i
+!   print*,'psi_non_ref_coef(i,k) = ',psi_non_ref_coef(i,k)
+!   print*,'lambda_mrcc(k,i)     = ',lambda_mrcc(k,i)
+!   print*,'                 tmp = ',tmp
+!   endif
+!  enddo
+! enddo
+!endif
+ print*,'N_det_non_ref = ',N_det_non_ref
+ print*,'Number of Perturbatively treated determinants = ',i_ok
+ print*,'i_pert_count = ',i_pert_count
+ print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
+
+END_PROVIDER
+
+
+BEGIN_PROVIDER [ double precision, lambda_mrcc_tmp, (N_states,psi_det_size) ]
+ implicit none
+ lambda_mrcc_tmp = 0.d0
+END_PROVIDER 
+
+BEGIN_PROVIDER [ logical, oscillations ]
+ implicit none
+ oscillations = .False.
 END_PROVIDER 
 
 
@@ -45,6 +110,31 @@ END_PROVIDER
  delta_ij = 0.d0
  delta_ii = 0.d0
  call H_apply_mrcc(delta_ij,delta_ii,N_det_ref,N_det_non_ref)
+ double precision :: max_delta
+ double precision :: accu
+ integer :: imax,jmax
+ max_delta = 0.d0
+ accu = 0.d0
+ do i = 1, N_det_ref
+  do j = 1, N_det_non_ref
+   accu += psi_non_ref_coef(j,1) * psi_ref_coef(i,1) * delta_ij(i,j,1)
+   if(dabs(delta_ij(i,j,1)).gt.max_delta)then
+    max_delta = dabs(delta_ij(i,j,1))
+    imax = i
+    jmax = j
+   endif
+  enddo
+ enddo
+ print*,''
+ print*,''
+ print*,'<psi| Delta H |psi> = ',accu
+ print*,'MAX VAL OF DRESING = ',delta_ij(imax,jmax,1)
+ print*,'imax,jmax = ',imax,jmax
+ print*,'psi_ref_coef(imax,1)     = ',psi_ref_coef(imax,1)
+ print*,'psi_non_ref_coef(jmax,1) = ',psi_non_ref_coef(jmax,1)
+ do i = 1, N_det_ref
+  print*,'delta_ii(i,1)     = ',delta_ii(i,1)
+ enddo
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
@@ -63,7 +153,7 @@ BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
      i =idx_ref(ii)
      h_matrix_dressed(i,i,istate) += delta_ii(ii,istate)
     do jj = 1, N_det_non_ref
-     j =idx_ref(jj)
+     j =idx_non_ref(jj)
      h_matrix_dressed(i,j,istate) += delta_ij(ii,jj,istate)
      h_matrix_dressed(j,i,istate) += delta_ij(ii,jj,istate)
     enddo

plugins/MRCC_Utils_new/EZFIO.cfg

@@ -0,0 +1,4 @@
+[energy]
+type: double precision
+doc: Calculated MRCC energy
+interface: ezfio

plugins/MRCC_Utils_new/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+Perturbation Selectors_full Generators_full Psiref_Utils

plugins/MRCC_Utils_new/README.rst

@@ -0,0 +1,168 @@
+===========
+MRCC Module
+===========
+
+Multi-Reference Coupled Cluster.
+
+Needed Modules
+==============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+.. image:: tree_dependency.png
+
+* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
+* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
+* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
+* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_
+
+Documentation
+=============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+`apply_excitation_operator <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L132>`_
+  Undocumented
+
+
+`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L84>`_
+  Eigenvectors/values of the CI matrix
+
+
+`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L85>`_
+  Eigenvectors/values of the CI matrix
+
+
+`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L83>`_
+  Eigenvectors/values of the CI matrix
+
+
+`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L150>`_
+  N_states lowest eigenvalues of the dressed CI matrix
+
+
+`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.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
+  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_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.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
+
+
+`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L45>`_
+  Dressing matrix in N_det basis
+
+
+`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L44>`_
+  Dressing matrix in N_det basis
+
+
+`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L165>`_
+  Replace the coefficients of the CI states by the coefficients of the
+  eigenstates of the CI matrix
+
+
+`get_excitation_operators_for_one_ref <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_amplitudes.irp.f#L1>`_
+  This subroutine provides all the amplitudes and excitation operators
+  that one needs to go from the reference to the non reference wave function
+  you enter with det_ref that is a reference determinant
+  .br
+  N_connect_ref is the number of determinants belonging to psi_non_ref
+  that are connected to det_ref.
+  .br
+  amplitudes_phase_less(i) = amplitude phase less t_{I->i} = <I|H|i> * lambda_mrcc(i) * phase(I->i)
+  .br
+  excitation_operators(:,i) represents the holes and particles that
+  link the ith connected determinant to det_ref
+  if                           ::
+  excitation_operators(5,i) =  2 :: double excitation alpha
+  excitation_operators(5,i) = -2 :: double excitation beta
+  !! excitation_operators(1,i)  :: hole 1
+  !! excitation_operators(2,i)  :: particle 1
+  !! excitation_operators(3,i)  :: hole 2
+  !! excitation_operators(4,i)  :: particle 2
+  else if                      ::
+  excitation_operators(5,i) =  1 :: single excitation alpha
+  !! excitation_operators(1,i)  :: hole 1
+  !! excitation_operators(2,i)  :: particle 1
+  else if                      ::
+  excitation_operators(5,i) = -1 :: single excitation beta
+  !! excitation_operators(3,i)  :: hole 1
+  !! excitation_operators(4,i)  :: particle 1
+  else if                      ::
+  !! excitation_operators(5,i) =  0 :: double excitation alpha/beta
+  !! excitation_operators(1,i)  :: hole 1 alpha
+  !! excitation_operators(2,i)  :: particle 1 alpha
+  !! excitation_operators(3,i)  :: hole 2 beta
+  !! excitation_operators(4,i)  :: particle 2 beta
+
+
+`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L58>`_
+  Dressed H with Delta_ij
+
+
+`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.irp.f#L360>`_
+  Computes v_0 = H|u_0>
+  .br
+  n : number of determinants
+  .br
+  H_jj : array of <j|H|j>
+
+
+`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L1>`_
+  cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
+
+
+`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L2>`_
+  cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
+
+
+`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L1>`_
+  Undocumented
+
+
+`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L7>`_
+  Undocumented
+
+
+`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L1>`_
+  Undocumented
+
+
+`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L39>`_
+  Undocumented
+

plugins/MRCC_Utils_new/davidson.irp.f

@@ -0,0 +1,430 @@
+subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,istate)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Davidson diagonalization.
+  !
+  ! dets_in : bitmasks corresponding to determinants
+  !
+  ! u_in : guess coefficients on the various states. Overwritten
+  !   on exit
+  !
+  ! dim_in : leftmost dimension of u_in
+  !
+  ! sze : Number of determinants
+  !
+  ! N_st : Number of eigenstates
+  !
+  ! iunit : Unit number for the I/O
+  !
+  ! Initial guess vectors are not necessarily orthonormal
+  END_DOC
+  integer, intent(in)            :: dim_in, sze, N_st, Nint, iunit, istate
+  integer(bit_kind), intent(in)  :: dets_in(Nint,2,sze)
+  double precision, intent(inout) :: u_in(dim_in,N_st)
+  double precision, intent(out)  :: energies(N_st)
+  double precision, allocatable  :: H_jj(:)
+  
+  double precision               :: diag_h_mat_elem
+  integer                        :: i
+  ASSERT (N_st > 0)
+  ASSERT (sze > 0)
+  ASSERT (Nint > 0)
+  ASSERT (Nint == N_int)
+  PROVIDE mo_bielec_integrals_in_map
+  allocate(H_jj(sze))
+  
+  !$OMP PARALLEL DEFAULT(NONE)                                       &
+      !$OMP  SHARED(sze,H_jj,N_det_ref,dets_in,Nint,istate,delta_ii,idx_ref)           &
+      !$OMP  PRIVATE(i)
+  !$OMP DO SCHEDULE(guided)
+  do i=1,sze
+    H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) 
+  enddo
+  !$OMP END DO 
+  !$OMP DO SCHEDULE(guided)
+  do i=1,N_det_ref
+    H_jj(idx_ref(i)) +=  delta_ii(i,istate)
+  enddo
+  !$OMP END DO 
+  !$OMP END PARALLEL
+
+  call davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit,istate)
+  deallocate (H_jj)
+end
+
+subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit,istate)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Davidson diagonalization with specific diagonal elements of the H matrix
+  !
+  ! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
+  !
+  ! dets_in : bitmasks corresponding to determinants
+  !
+  ! u_in : guess coefficients on the various states. Overwritten
+  !   on exit
+  !
+  ! dim_in : leftmost dimension of u_in
+  !
+  ! sze : Number of determinants
+  !
+  ! N_st : Number of eigenstates
+  !
+  ! iunit : Unit for the I/O
+  !
+  ! Initial guess vectors are not necessarily orthonormal
+  END_DOC
+  integer, intent(in)            :: dim_in, sze, N_st, Nint, istate
+  integer(bit_kind), intent(in)  :: dets_in(Nint,2,sze)
+  double precision,  intent(in)  :: H_jj(sze)
+  integer,  intent(in)  :: iunit
+  double precision, intent(inout) :: u_in(dim_in,N_st)
+  double precision, intent(out)  :: energies(N_st)
+  
+  integer                        :: iter
+  integer                        :: i,j,k,l,m
+  logical                        :: converged
+  
+  double precision               :: overlap(N_st,N_st)
+  double precision               :: u_dot_v, u_dot_u
+  
+  integer, allocatable           :: kl_pairs(:,:)
+  integer                        :: k_pairs, kl
+  
+  integer                        :: iter2
+  double precision, allocatable  :: W(:,:,:),  U(:,:,:), R(:,:)
+  double precision, allocatable  :: y(:,:,:,:), h(:,:,:,:), lambda(:)
+  double precision               :: diag_h_mat_elem
+  double precision               :: residual_norm(N_st)
+  character*(16384)              :: write_buffer
+  double precision               :: to_print(2,N_st)
+  double precision               :: cpu, wall
+  
+  PROVIDE det_connections
+
+  call write_time(iunit)
+  call wall_time(wall)
+  call cpu_time(cpu)
+  write(iunit,'(A)') ''
+  write(iunit,'(A)') 'Davidson Diagonalization'
+  write(iunit,'(A)') '------------------------'
+  write(iunit,'(A)') ''
+  call write_int(iunit,N_st,'Number of states')
+  call write_int(iunit,sze,'Number of determinants')
+  write(iunit,'(A)') ''
+  write_buffer = '===== '
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//' ================ ================'
+  enddo
+  write(iunit,'(A)') trim(write_buffer)
+  write_buffer = ' Iter'
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//'           Energy         Residual'
+  enddo
+  write(iunit,'(A)') trim(write_buffer)
+  write_buffer = '===== '
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//' ================ ================'
+  enddo
+  write(iunit,'(A)') trim(write_buffer)
+
+  allocate(                                                          &
+      kl_pairs(2,N_st*(N_st+1)/2),                                   &
+      W(sze,N_st,davidson_sze_max),                                                   &
+      U(sze,N_st,davidson_sze_max),                                  &
+      R(sze,N_st),                                                   &
+      h(N_st,davidson_sze_max,N_st,davidson_sze_max),                &
+      y(N_st,davidson_sze_max,N_st,davidson_sze_max),                &
+      lambda(N_st*davidson_sze_max))
+  
+  ASSERT (N_st > 0)
+  ASSERT (sze > 0)
+  ASSERT (Nint > 0)
+  ASSERT (Nint == N_int)
+  
+  ! Initialization
+  ! ==============
+  
+  k_pairs=0
+  do l=1,N_st
+    do k=1,l
+      k_pairs+=1
+      kl_pairs(1,k_pairs) = k
+      kl_pairs(2,k_pairs) = l
+    enddo
+  enddo
+  
+  !$OMP PARALLEL DEFAULT(NONE)                                       &
+      !$OMP  SHARED(U,sze,N_st,overlap,kl_pairs,k_pairs,             &
+      !$OMP  Nint,dets_in,u_in)                                 &
+      !$OMP  PRIVATE(k,l,kl,i)
+  
+  
+  ! Orthonormalize initial guess
+  ! ============================
+  
+  !$OMP DO
+  do kl=1,k_pairs
+    k = kl_pairs(1,kl)
+    l = kl_pairs(2,kl)
+    if (k/=l) then
+      overlap(k,l) = u_dot_v(U_in(1,k),U_in(1,l),sze)
+      overlap(l,k) = overlap(k,l)
+    else
+      overlap(k,k) = u_dot_u(U_in(1,k),sze)
+    endif
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+  call ortho_lowdin(overlap,size(overlap,1),N_st,U_in,size(U_in,1),sze)
+  
+  ! Davidson iterations
+  ! ===================
+  
+  converged = .False.
+  
+  do while (.not.converged)
+    
+    !$OMP PARALLEL DEFAULT(NONE)                                     &
+        !$OMP PRIVATE(k,i) SHARED(U,u_in,sze,N_st)
+    do k=1,N_st
+      !$OMP DO
+      do i=1,sze
+        U(i,k,1) = u_in(i,k)
+      enddo
+      !$OMP END DO 
+    enddo
+    !$OMP END PARALLEL
+    
+    do iter=1,davidson_sze_max-1
+      
+      ! Compute W_k = H |u_k>
+      ! ----------------------
+      
+      do k=1,N_st
+        call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint,istate)
+      enddo
+      
+      ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
+      ! -------------------------------------------
+
+      do l=1,N_st
+        do k=1,N_st
+          do iter2=1,iter-1
+            h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
+            h(k,iter,l,iter2) = h(k,iter2,l,iter)
+          enddo
+        enddo
+        do k=1,l
+          h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
+          h(l,iter,k,iter) = h(k,iter,l,iter)
+        enddo
+      enddo
+
+      !DEBUG H MATRIX
+      !do i=1,iter
+      !  print '(10(x,F16.10))',  h(1,i,1,1:i)
+      !enddo
+      !print *,  ''
+      !END
+      
+      ! Diagonalize h
+      ! -------------
+      call lapack_diag(lambda,y,h,N_st*davidson_sze_max,N_st*iter)
+      
+      ! Express eigenvectors of h in the determinant basis
+      ! --------------------------------------------------
+      
+      do k=1,N_st
+        do i=1,sze
+          U(i,k,iter+1) = 0.d0
+          W(i,k,iter+1) = 0.d0
+          do l=1,N_st
+            do iter2=1,iter
+              U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1)
+              W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1)
+            enddo
+          enddo
+        enddo
+      enddo
+      
+      ! Compute residual vector
+      ! -----------------------
+      
+      do k=1,N_st
+        do i=1,sze
+          R(i,k) = lambda(k) * U(i,k,iter+1) - W(i,k,iter+1)
+        enddo
+        residual_norm(k) = u_dot_u(R(1,k),sze)
+        to_print(1,k) = lambda(k) + nuclear_repulsion
+        to_print(2,k) = residual_norm(k)
+      enddo
+
+      write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))'), iter, to_print(:,1:N_st)
+      call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
+      if (converged) then
+        exit
+      endif
+      
+      
+      ! Davidson step
+      ! -------------
+      
+      do k=1,N_st
+        do i=1,sze
+          U(i,k,iter+1) = -1.d0/max(H_jj(i) - lambda(k),1.d-2) * R(i,k)
+        enddo
+      enddo
+      
+      ! Gram-Schmidt
+      ! ------------
+      
+      double precision               :: c
+      do k=1,N_st
+        do iter2=1,iter
+          do l=1,N_st
+            c = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze)
+            do i=1,sze
+              U(i,k,iter+1) -= c * U(i,l,iter2)
+            enddo
+          enddo
+        enddo
+        do l=1,k-1
+          c = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze)
+          do i=1,sze
+            U(i,k,iter+1) -= c * U(i,l,iter+1)
+          enddo
+        enddo
+        call normalize( U(1,k,iter+1), sze )
+      enddo
+    
+      !DEBUG : CHECK OVERLAP
+      !print *,  '==='
+      !do k=1,iter+1
+      !  do l=1,k
+      !  c = u_dot_v(U(1,1,k),U(1,1,l),sze)
+      !  print *,  k,l, c
+      !  enddo
+      !enddo
+      !print *,  '==='
+      !pause
+      !END DEBUG
+
+
+    enddo
+
+    if (.not.converged) then
+      iter = davidson_sze_max-1
+    endif
+    
+    ! Re-contract to u_in
+    ! -----------
+    
+    do k=1,N_st
+      energies(k) = lambda(k)
+      do i=1,sze
+        u_in(i,k) = 0.d0
+        do iter2=1,iter
+          do l=1,N_st
+            u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1)
+          enddo
+        enddo
+      enddo
+    enddo
+
+  enddo
+
+  write_buffer = '===== '
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//' ================ ================'
+  enddo
+  write(iunit,'(A)') trim(write_buffer)
+  write(iunit,'(A)') ''
+  call write_time(iunit)
+
+  deallocate (                                                       &
+      kl_pairs,                                                      &
+      W,                                                             &
+      U,                                                             &
+      R,                                                             &
+      h,                                                             &
+      y,                                                             &
+      lambda                                                         &
+      )
+  abort_here = abort_all
+end
+
+subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Computes v_0 = H|u_0>
+  !   
+  ! n : number of determinants
+  !     
+  ! H_jj : array of <j|H|j>
+  END_DOC
+  integer, intent(in)            :: n,Nint,istate
+  double precision, intent(out)  :: v_0(n)
+  double precision, intent(in)   :: u_0(n)
+  double precision, intent(in)   :: H_jj(n)
+  integer(bit_kind),intent(in)   :: keys_tmp(Nint,2,n)
+  integer, allocatable           :: idx(:)
+  double precision               :: hij
+  double precision, allocatable  :: vt(:)
+  integer                        :: i,j,k,l, jj,ii
+  integer                        :: i0, j0
+  ASSERT (Nint > 0)
+  ASSERT (Nint == N_int)
+  ASSERT (n>0)
+  PROVIDE ref_bitmask_energy delta_ij 
+  integer, parameter             :: block_size = 157
+  !$OMP PARALLEL DEFAULT(NONE)                                       &
+      !$OMP PRIVATE(i,hij,j,k,idx,jj,ii,vt)                             &
+      !$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij)
+  !$OMP DO SCHEDULE(static)
+  do i=1,n  
+    v_0(i) = H_jj(i) * u_0(i)
+  enddo 
+  !$OMP END DO
+  allocate(idx(0:n), vt(n))
+  Vt = 0.d0
+  !$OMP DO SCHEDULE(guided)
+  do i=1,n
+    idx(0) = i
+    call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
+    do jj=1,idx(0)
+      j = idx(jj)
+      if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
+        call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
+        hij = hij 
+        vt (i) = vt (i) + hij*u_0(j)
+        vt (j) = vt (j) + hij*u_0(i)
+      endif
+    enddo
+  enddo
+  !$OMP END DO
+
+  !$OMP DO SCHEDULE(guided)
+  do ii=1,n_det_ref
+    i = idx_ref(ii)
+    do jj = 1, n_det_non_ref
+        j = idx_non_ref(jj)
+        vt (i) = vt (i) + delta_ij(ii,jj,istate)*u_0(j)
+        vt (j) = vt (j) + delta_ij(ii,jj,istate)*u_0(i)
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP CRITICAL
+  do i=1,n
+    v_0(i) = v_0(i) + vt(i)
+  enddo
+  !$OMP END CRITICAL
+  deallocate(idx,vt)
+  !$OMP END PARALLEL
+end
+
+

plugins/MRCC_Utils_new/mrcc_amplitudes.irp.f

@@ -0,0 +1,93 @@
+subroutine get_excitation_operators_for_one_ref(det_ref,i_state,ndetnonref,N_connect_ref,excitation_operators,amplitudes_phase_less,index_connected)
+  use bitmasks
+  implicit none
+  integer(bit_kind), intent(in)  :: det_ref(N_int,2)
+  integer, intent(in)            :: i_state,ndetnonref
+  integer*2, intent(out)         :: excitation_operators(5,ndetnonref)
+  integer, intent(out)           :: index_connected(ndetnonref)
+  integer, intent(out)           :: N_connect_ref
+  double precision, intent(out)  :: amplitudes_phase_less(ndetnonref)
+  
+  integer                        :: i,j,k,l,degree,h1,p1,h2,p2,s1,s2
+  integer                        :: exc(0:2,2,2)
+  double precision               :: phase,hij
+  BEGIN_DOC
+  ! This subroutine provides all the amplitudes and excitation operators
+  ! that one needs to go from the reference to the non reference wave function
+  ! you enter with det_ref that is a reference determinant
+  !
+  ! N_connect_ref is the number of determinants belonging to psi_non_ref
+  ! that are connected to det_ref.
+  !
+  ! amplitudes_phase_less(i) = amplitude phase less t_{I->i} = <I|H|i> * lambda_mrcc(i) * phase(I->i)
+  !
+  ! excitation_operators(:,i) represents the holes and particles that
+  ! link the ith connected determinant to det_ref
+  ! if                           :: 
+  ! excitation_operators(5,i) =  2 :: double excitation alpha
+  ! excitation_operators(5,i) = -2 :: double excitation beta
+  !!! excitation_operators(1,i)  :: hole 1
+  !!! excitation_operators(2,i)  :: particle 1
+  !!! excitation_operators(3,i)  :: hole 2
+  !!! excitation_operators(4,i)  :: particle 2
+  ! else if                      :: 
+  ! excitation_operators(5,i) =  1 :: single excitation alpha
+  !!! excitation_operators(1,i)  :: hole 1
+  !!! excitation_operators(2,i)  :: particle 1
+  ! else if                      :: 
+  ! excitation_operators(5,i) = -1 :: single excitation beta
+  !!! excitation_operators(3,i)  :: hole 1
+  !!! excitation_operators(4,i)  :: particle 1
+  ! else if                      :: 
+  !!! excitation_operators(5,i) =  0 :: double excitation alpha/beta
+  !!! excitation_operators(1,i)  :: hole 1 alpha
+  !!! excitation_operators(2,i)  :: particle 1 alpha
+  !!! excitation_operators(3,i)  :: hole 2 beta
+  !!! excitation_operators(4,i)  :: particle 2 beta
+  END_DOC
+  N_connect_ref = 0
+  do i = 1, ndetnonref
+    call i_H_j_phase_out(det_ref,psi_non_ref(1,1,i),N_int,hij,phase,exc,degree)
+    if (dabs(hij) <= mo_integrals_threshold) then
+        cycle
+    endif
+    N_connect_ref +=1
+    index_connected(N_connect_ref) = i
+    call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
+    amplitudes_phase_less(N_connect_ref) = hij * lambda_mrcc(i_state,i) !*phase
+    
+    if (degree==2) then
+
+      excitation_operators(1,N_connect_ref) = h1
+      excitation_operators(2,N_connect_ref) = p1
+      excitation_operators(3,N_connect_ref) = h2
+      excitation_operators(4,N_connect_ref) = p2
+      if(s1==s2.and.s1==1)then                      ! double alpha
+        excitation_operators(5,N_connect_ref) =  2
+      elseif(s1==s2.and.s1==2)then                  ! double beta
+        excitation_operators(5,N_connect_ref) = -2
+      else                                          ! double alpha/beta
+        excitation_operators(5,N_connect_ref) =  0
+      endif
+
+    else if(degree==1) then
+
+      if(s1==1)then                                ! mono alpha
+        excitation_operators(5,N_connect_ref) = 1
+        excitation_operators(1,N_connect_ref) = h1
+        excitation_operators(2,N_connect_ref) = p1
+      else                                         ! mono beta
+        excitation_operators(5,N_connect_ref) = -1
+        excitation_operators(3,N_connect_ref) = h1
+        excitation_operators(4,N_connect_ref) = p1
+      endif
+
+    else
+
+      N_connect_ref-=1
+
+    endif
+    
+  enddo
+  
+end

plugins/MRCC_Utils_new/mrcc_dress.irp.f

@@ -0,0 +1,183 @@
+subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
+ use bitmasks
+ implicit none
+ integer, intent(in)            :: ndetref,nstates,ndetnonref
+ double precision, intent(inout) :: delta_ii_(ndetref,nstates),delta_ij_(ndetref,ndetnonref,nstates)
+ integer                        :: i,j,k,l,m
+ integer                        :: i_state
+ integer                        :: N_connect_ref
+ integer*2,allocatable          :: excitation_operators(:,:)
+ double precision, allocatable  :: amplitudes_phase_less(:)
+ double precision, allocatable  :: coef_test(:)
+ integer(bit_kind), allocatable :: key_test(:,:)
+ integer, allocatable           :: index_connected(:)
+ integer                        :: i_hole,i_particle,ispin,i_ok,connected_to_ref,index_wf
+ integer, allocatable           :: idx_vector(:)
+ double precision               :: phase_ij
+ double precision               :: dij,phase_la
+ double precision               :: hij,phase
+ integer                        :: exc(0:2,2,2),degree
+ logical                        :: is_in_wavefunction
+ double precision, allocatable  :: delta_ij_tmp(:,:,:), delta_ii_tmp(:,:)
+ logical, external              :: is_in_psi_ref
+
+ i_state = 1
+ allocate(excitation_operators(5,N_det_non_ref))
+ allocate(amplitudes_phase_less(N_det_non_ref))
+ allocate(index_connected(N_det_non_ref))
+ 
+ !$OMP PARALLEL DEFAULT(NONE)                                        &
+     !$OMP  SHARED(N_det_ref, N_det_non_ref, psi_ref, i_state,       &
+     !$OMP    N_connect_ref,index_connected,psi_non_ref,             &
+     !$OMP    excitation_operators,amplitudes_phase_less,            &
+     !$OMP    psi_non_ref_coef,N_int,lambda_mrcc,                    &
+     !$OMP    delta_ii_,delta_ij_,psi_ref_coef,nstates,              &
+     !$OMP    mo_integrals_threshold,idx_non_ref_rev)                &
+     !$OMP  PRIVATE(i,j,k,l,hil,phase_il,exc,degree,t_il,            &
+     !$OMP    key_test,i_ok,phase_la,hij,phase_ij,m,                 &
+     !$OMP    dij,idx_vector,delta_ij_tmp,             &
+     !$OMP    delta_ii_tmp,phase)
+ allocate(idx_vector(0:N_det_non_ref))
+ allocate(key_test(N_int,2))
+ allocate(delta_ij_tmp(size(delta_ij_,1),size(delta_ij_,2),nstates))
+ allocate(delta_ii_tmp(size(delta_ij_,1),nstates))
+ delta_ij_tmp = 0.d0
+ delta_ii_tmp = 0.d0
+
+ do i = 1, N_det_ref
+   !$OMP SINGLE
+   call get_excitation_operators_for_one_ref(psi_ref(1,1,i),i_state,N_det_non_ref,N_connect_ref,excitation_operators,amplitudes_phase_less,index_connected)
+   print*,'N_connect_ref =',N_connect_ref
+   print*,'N_det_non_ref =',N_det_non_ref
+   !$OMP END SINGLE
+   !$OMP BARRIER
+
+   !$OMP DO SCHEDULE(dynamic)
+   do l = 1, N_det_non_ref
+!     print *,  l, '/', N_det_non_ref
+     double precision               :: t_il,phase_il,hil
+     call i_H_j_phase_out(psi_ref(1,1,i),psi_non_ref(1,1,l),N_int,hil,phase_il,exc,degree)
+     t_il = hil * lambda_mrcc(i_state,l)
+     if (dabs(t_il) < mo_integrals_threshold) then
+         cycle
+     endif
+     ! loop on the non ref determinants
+
+     do j = 1, N_connect_ref
+       ! loop on the excitation operators linked to i
+
+       do k = 1, N_int
+         key_test(k,1) = psi_non_ref(k,1,l)
+         key_test(k,2) = psi_non_ref(k,2,l)
+       enddo
+
+       ! we apply the excitation operator T_I->j
+       call apply_excitation_operator(key_test,excitation_operators(1,j),i_ok)
+       if(i_ok.ne.1)cycle
+
+       ! we check if such determinant is already in the wave function
+       if(is_in_wavefunction(key_test,N_int))cycle
+       
+       ! we get the phase for psi_non_ref(l) -> T_I->j |psi_non_ref(l)>
+       call get_excitation(psi_non_ref(1,1,l),key_test,exc,degree,phase_la,N_int)
+       
+       ! we get the phase T_I->j
+       call i_H_j_phase_out(psi_ref(1,1,i),psi_non_ref(1,1,index_connected(j)),N_int,hij,phase_ij,exc,degree)
+       
+       ! we compute the contribution to the coef of key_test
+       dij =   t_il *  hij * phase_la *phase_ij *lambda_mrcc(i_state,index_connected(j)) * 0.5d0
+       if (dabs(dij) < mo_integrals_threshold) then
+          cycle
+       endif
+       
+       ! we compute the interaction of such determinant with all the non_ref dets
+       call filter_connected(psi_non_ref,key_test,N_int,N_det_non_ref,idx_vector)
+       
+       do k = 1, idx_vector(0)
+         m = idx_vector(k) 
+         call i_H_j_phase_out(key_test,psi_non_ref(1,1,m),N_int,hij,phase,exc,degree)
+         delta_ij_tmp(i,m,i_state) += hij * dij
+       enddo
+
+       
+     enddo
+     
+     if(dabs(psi_ref_coef(i,i_state)).le.5.d-5) then
+       delta_ii_tmp(i,i_state) -=                                       &
+           delta_ij_tmp(i,l,i_state) * psi_non_ref_coef(l,i_state)      &
+           / psi_ref_coef(i,i_state)
+     endif
+
+   enddo
+   !$OMP END DO
+ enddo
+
+ !$OMP CRITICAL
+ delta_ij_ = delta_ij_ + delta_ij_tmp
+ delta_ii_ = delta_ii_ + delta_ii_tmp
+ !$OMP END CRITICAL
+
+ deallocate(delta_ii_tmp,delta_ij_tmp)
+ deallocate(idx_vector)
+ deallocate(key_test)
+ !$OMP END PARALLEL
+ 
+ deallocate(excitation_operators)
+ deallocate(amplitudes_phase_less)
+ 
+end
+ 
+ 
+ 
+subroutine apply_excitation_operator(key_in,excitation_operator,i_ok)
+   use bitmasks
+   implicit none
+   integer(bit_kind), intent(inout) :: key_in
+   integer, intent (out)          :: i_ok
+   integer*2                      :: excitation_operator(5)
+   integer                        :: i_particle,i_hole,ispin
+   ! Do excitation
+   if(excitation_operator(5)==1)then ! mono alpha
+     i_hole = excitation_operator(1)
+     i_particle = excitation_operator(2)
+     ispin = 1
+     call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
+   else if (excitation_operator(5)==-1)then  ! mono beta
+     i_hole = excitation_operator(3)
+     i_particle = excitation_operator(4)
+     ispin = 2
+     call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
+   else if (excitation_operator(5) == -2 )then ! double beta
+     i_hole = excitation_operator(1)
+     i_particle = excitation_operator(2)
+     ispin = 2
+     call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
+     if(i_ok.ne.1)return
+     i_hole = excitation_operator(3)
+     i_particle = excitation_operator(4)
+     ispin = 2
+     call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
+     
+   else if (excitation_operator(5) ==  2 )then ! double alpha
+     i_hole = excitation_operator(1)
+     i_particle = excitation_operator(2)
+     ispin = 1
+     call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
+     if(i_ok.ne.1)return
+     i_hole = excitation_operator(3)
+     i_particle = excitation_operator(4)
+     ispin = 1
+     call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
+     
+   else if (excitation_operator(5) ==  0 )then ! double alpha/alpha
+     i_hole = excitation_operator(1)
+     i_particle = excitation_operator(2)
+     ispin = 1
+     call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
+     if(i_ok.ne.1)return
+     i_hole = excitation_operator(3)
+     i_particle = excitation_operator(4)
+     ispin = 2
+     call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
+   endif
+end

plugins/MRCC_Utils_new/mrcc_general.irp.f

@@ -0,0 +1,67 @@
+subroutine run_mrcc
+  implicit none
+  call set_generators_bitmasks_as_holes_and_particles
+  call mrcc_iterations
+end
+
+subroutine mrcc_iterations
+  implicit none
+  
+  integer :: i,j
+
+  double precision :: E_new, E_old, delta_e
+  integer :: iteration
+  E_new = 0.d0
+  delta_E = 1.d0
+  iteration = 0
+  do while (delta_E > 1.d-8)
+    iteration += 1
+    print *,  '===========================' 
+    print *,  'MRCC Iteration', iteration
+    print *,  '===========================' 
+    print *,  ''
+    E_old = sum(ci_energy_dressed)
+    call write_double(6,ci_energy_dressed(1),"MRCC energy")
+    call diagonalize_ci_dressed
+    E_new = sum(ci_energy_dressed)
+    delta_E = dabs(E_new - E_old)
+!   stop
+    if (iteration > 200) then
+      exit
+    endif
+  enddo
+  call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
+  call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
+  call save_wavefunction
+
+end
+
+subroutine set_generators_bitmasks_as_holes_and_particles
+ implicit none
+ integer :: i,k
+ do k = 1, N_generators_bitmask
+  do i = 1, N_int
+   ! Pure single part 
+   generators_bitmask(i,1,1,k) = holes_operators(i,1)   ! holes for pure single exc alpha 
+   generators_bitmask(i,1,2,k) = particles_operators(i,1) ! particles for pure single exc alpha 
+   generators_bitmask(i,2,1,k) = holes_operators(i,2)   ! holes for pure single exc beta 
+   generators_bitmask(i,2,2,k) = particles_operators(i,2) ! particles for pure single exc beta 
+
+   ! Double excitation 
+   generators_bitmask(i,1,3,k) = holes_operators(i,1)   ! holes for first single exc alpha 
+   generators_bitmask(i,1,4,k) = particles_operators(i,1) ! particles for first single exc alpha 
+   generators_bitmask(i,2,3,k) = holes_operators(i,2)   ! holes for first single exc beta 
+   generators_bitmask(i,2,4,k) = particles_operators(i,2) ! particles for first single exc beta 
+
+   generators_bitmask(i,1,5,k) = holes_operators(i,1)   ! holes for second single exc alpha 
+   generators_bitmask(i,1,6,k) = particles_operators(i,1) ! particles for second single exc alpha 
+   generators_bitmask(i,2,5,k) = holes_operators(i,2)   ! holes for second single exc beta 
+   generators_bitmask(i,2,6,k) = particles_operators(i,2) ! particles for second single exc beta 
+
+  enddo
+ enddo
+ touch generators_bitmask
+
+
+
+end

plugins/MRCC_Utils_new/mrcc_utils.irp.f

@@ -0,0 +1,179 @@
+ BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
+&BEGIN_PROVIDER [ double precision, lambda_pert, (N_states,psi_det_size) ] 
+ implicit none
+ BEGIN_DOC
+ ! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
+ END_DOC
+ integer :: i,k
+ double precision               :: ihpsi(N_states), hii
+ integer :: i_ok
+ i_ok = 0
+ 
+ do i=1,N_det_non_ref
+   call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
+       size(psi_ref_coef,1), n_states, ihpsi)
+   call i_h_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
+   do k=1,N_states
+     lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
+     if (dabs(ihpsi(k)).le.1.d-3) then
+       i_ok +=1
+       lambda_mrcc(k,i) = lambda_pert(k,i)
+     else
+       lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi(k)
+     endif
+   enddo
+ enddo
+ print*,'N_det_non_ref = ',N_det_non_ref
+ print*,'Number of Perturbatively treated determinants = ',i_ok
+ print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
+
+END_PROVIDER
+
+
+
+
+!BEGIN_PROVIDER [ double precision, delta_ij_non_ref, (N_det_non_ref, N_det_non_ref,N_states) ]
+!implicit none
+!BEGIN_DOC
+!! Dressing matrix in SD basis
+!END_DOC
+!delta_ij_non_ref = 0.d0
+!call H_apply_mrcc_simple(delta_ij_non_ref,N_det_non_ref)
+!END_PROVIDER
+
+ BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_non_ref,N_states) ]
+&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_ref,N_states) ]
+ 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 mrcc_dress(N_det_ref,N_det_non_ref,N_states,delta_ij,delta_ii)
+ write(33,*)delta_ij
+ write(34,*)delta_ii
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! Dressed H with Delta_ij
+ END_DOC
+ integer                        :: i, j,istate,ii,jj
+ do istate = 1,N_states
+   do j=1,N_det
+     do i=1,N_det
+       h_matrix_dressed(i,j,istate) = h_matrix_all_dets(i,j) 
+     enddo
+   enddo
+   do ii = 1, N_det_ref
+     i =idx_ref(ii)
+     h_matrix_dressed(i,i,istate) += delta_ii(ii,istate)
+    do jj = 1, N_det_non_ref
+     j =idx_non_ref(jj)
+     h_matrix_dressed(i,j,istate) += delta_ij(ii,jj,istate)
+     h_matrix_dressed(j,i,istate) += delta_ij(ii,jj,istate)
+    enddo
+   enddo 
+ enddo
+END_PROVIDER
+
+
+ BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
+&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
+&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
+   implicit none
+   BEGIN_DOC
+   ! Eigenvectors/values of the CI matrix
+   END_DOC
+   integer                        :: i,j
+   
+   do j=1,N_states_diag
+     do i=1,N_det
+       CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
+     enddo
+   enddo
+   
+   if (diag_algorithm == "Davidson") then
+     
+     integer                        :: istate
+     istate = 1
+     call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
+         size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,istate)
+     
+   else if (diag_algorithm == "Lapack") then
+     
+     double precision, allocatable  :: eigenvectors(:,:), eigenvalues(:)
+     allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
+     allocate (eigenvalues(N_det))
+     call lapack_diag(eigenvalues,eigenvectors,                      &
+         H_matrix_dressed,size(H_matrix_dressed,1),N_det)
+     CI_electronic_energy_dressed(:) = 0.d0
+     do i=1,N_det
+       CI_eigenvectors_dressed(i,1) = eigenvectors(i,1)
+     enddo
+     integer                        :: i_state
+     double precision               :: s2
+     i_state = 0
+     if (s2_eig) then
+       do j=1,N_det
+         call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
+         if(dabs(s2-expected_s2).le.0.3d0)then
+           i_state += 1
+           do i=1,N_det
+             CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
+           enddo
+           CI_electronic_energy_dressed(i_state) = eigenvalues(j)
+           CI_eigenvectors_s2_dressed(i_state) = s2
+         endif
+         if (i_state.ge.N_states_diag) then
+           exit
+         endif
+       enddo
+     else
+       do j=1,N_states_diag
+         call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
+         i_state += 1
+         do i=1,N_det
+           CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
+         enddo
+         CI_electronic_energy_dressed(i_state) = eigenvalues(j)
+         CI_eigenvectors_s2_dressed(i_state) = s2
+       enddo
+     endif
+     deallocate(eigenvectors,eigenvalues)
+   endif
+   
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
+  implicit none
+  BEGIN_DOC
+  ! N_states lowest eigenvalues of the dressed CI matrix
+  END_DOC
+  
+  integer                        :: j
+  character*(8)                  :: st
+  call write_time(output_determinants)
+  do j=1,N_states_diag
+    CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
+  enddo
+
+END_PROVIDER
+
+subroutine diagonalize_CI_dressed
+  implicit none
+  BEGIN_DOC
+!  Replace the coefficients of the CI states by the coefficients of the 
+!  eigenstates of the CI matrix
+  END_DOC
+  integer :: i,j
+  do j=1,N_states_diag
+    do i=1,N_det
+      psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
+    enddo
+  enddo
+  SOFT_TOUCH psi_coef 
+
+end

plugins/Molden/.gitignore

@@ -1,18 +1,18 @@
-# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py 
+# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-IRPF90_temp
-IRPF90_man
-irpf90_entities
-tags
-irpf90.make
-Makefile
-Makefile.depend
-.ninja_log
 .ninja_deps
-ezfio_interface.irp.f
+.ninja_log
-Ezfio_files
-MO_Basis
-Utils
 AO_Basis
 Electrons
+Ezfio_files
+IRPF90_man
+IRPF90_temp
+MO_Basis
+Makefile
+Makefile.depend
 Nuclei
+Utils
+ezfio_interface.irp.f
+irpf90.make
+irpf90_entities
 print_mo
+tags

plugins/Perturbation/perturbation.template.f

@@ -31,7 +31,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
       cycle
     endif
     
-    if (is_in_wavefunction(buffer(1,1,i),Nint,N_det)) then
+    if (is_in_wavefunction(buffer(1,1,i),Nint)) then
       cycle
     endif
     
@@ -82,7 +82,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
       cycle
     endif
     
-    if (is_in_wavefunction(buffer(1,1,i),Nint,N_det)) then
+    if (is_in_wavefunction(buffer(1,1,i),Nint)) then
       cycle
     endif
     

plugins/Psiref_CAS/README.rst

@@ -12,6 +12,33 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. by the `update_README.py` script.
 
+`idx_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.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.
+
+
+`n_det_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L6>`_
+  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.
+
+
+`psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L3>`_
+  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.
+
+
+`psi_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L4>`_
+  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.
+
+
+`psi_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L30>`_
+  Projection of the CAS wave function on the restart wave function.
+
+
+`psi_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L29>`_
+  Projection of the CAS wave function on the restart wave function.
+
 Needed Modules
 ==============
 

plugins/Psiref_CAS/psi_ref.irp.f

@@ -26,3 +26,29 @@ use bitmasks
 
 END_PROVIDER
 
+ BEGIN_PROVIDER [ integer(bit_kind), psi_ref_restart, (N_int,2,psi_det_size) ]
+&BEGIN_PROVIDER [ double precision, psi_ref_coef_restart,  (psi_det_size,n_states) ]
+  implicit none
+  BEGIN_DOC
+  ! Projection of the CAS wave function on the restart wave function. 
+  END_DOC
+  integer :: i,j,k
+  integer, save                  :: ifirst
+
+  if(ifirst == 0)then
+   ifirst = 1
+   do i=1,N_det_ref
+     do k=1,N_int
+       psi_ref_restart(k,1,i) = psi_cas(k,1,i)
+       psi_ref_restart(k,2,i) = psi_cas(k,2,i)
+     enddo
+   enddo
+   do k=1,N_states
+     do i=1,N_det_ref
+       psi_ref_coef_restart(i,k) = psi_cas_coef(i,k)
+     enddo
+   enddo
+  endif
+
+END_PROVIDER
+

plugins/Psiref_Utils/README.rst

@@ -13,3 +13,109 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. by the `update_README.py` script.
 
+`get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L182>`_
+  Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
+
+
+`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L116>`_
+  Undocumented
+
+
+`holes_operators <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_excitations_operators.irp.f#L3>`_
+  holes_operators represents an array of integers where all the holes have
+  been done going from psi_ref to psi_non_ref
+  particles_operators represents an array of integers where all the particles have
+  been done going from psi_ref to psi_non_ref
+
+
+`idx_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L20>`_
+  Set of determinants which are not part of the reference, defined from the application
+  of the reference bitmask on the determinants.
+  idx_non_ref gives the indice of the determinant in psi_det.
+  idx_non_ref_rev gives the reverse.
+
+
+`idx_non_ref_rev <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L21>`_
+  Set of determinants which are not part of the reference, defined from the application
+  of the reference bitmask on the determinants.
+  idx_non_ref gives the indice of the determinant in psi_det.
+  idx_non_ref_rev gives the reverse.
+
+
+`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L168>`_
+  True if the determinant ``det`` is in the wave function
+
+
+`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L22>`_
+  Set of determinants which are not part of the reference, defined from the application
+  of the reference bitmask on the determinants.
+  idx_non_ref gives the indice of the determinant in psi_det.
+  idx_non_ref_rev gives the reverse.
+
+
+`particles_operators <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_excitations_operators.irp.f#L4>`_
+  holes_operators represents an array of integers where all the holes have
+  been done going from psi_ref to psi_non_ref
+  particles_operators represents an array of integers where all the particles have
+  been done going from psi_ref to psi_non_ref
+
+
+`psi_coef_ref_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L128>`_
+  Undocumented
+
+
+`psi_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L18>`_
+  Set of determinants which are not part of the reference, defined from the application
+  of the reference bitmask on the determinants.
+  idx_non_ref gives the indice of the determinant in psi_det.
+  idx_non_ref_rev gives the reverse.
+
+
+`psi_non_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L19>`_
+  Set of determinants which are not part of the reference, defined from the application
+  of the reference bitmask on the determinants.
+  idx_non_ref gives the indice of the determinant in psi_det.
+  idx_non_ref_rev gives the reverse.
+
+
+`psi_non_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L62>`_
+  Set of determinants which are not part of the reference, defined from the application
+  of the reference bitmask on the determinants.
+  idx_non_ref gives the indice of the determinant in psi_det.
+  But this is with respect to the restart wave function.
+
+
+`psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L104>`_
+  Reference determinants sorted to accelerate the search of a random determinant in the wave
+  function.
+
+
+`psi_non_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L61>`_
+  Set of determinants which are not part of the reference, defined from the application
+  of the reference bitmask on the determinants.
+  idx_non_ref gives the indice of the determinant in psi_det.
+  But this is with respect to the restart wave function.
+
+
+`psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L103>`_
+  Reference determinants sorted to accelerate the search of a random determinant in the wave
+  function.
+
+
+`psi_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L5>`_
+  Reference determinants sorted to accelerate the search of a random determinant in the wave
+  function.
+
+
+`psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L147>`_
+  Undocumented
+
+
+`psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L129>`_
+  Undocumented
+
+
+`psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L4>`_
+  Reference determinants sorted to accelerate the search of a random determinant in the wave
+  function.
+

plugins/Psiref_Utils/psi_ref.irp.f

@@ -1,36 +0,0 @@
-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 coefficients > 0.05
-  ! idx_ref gives the indice of the ref determinant in psi_det.
-  END_DOC
-  integer                        :: i, k, l
-  logical                        :: good
-  N_det_ref = 0
-  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)) > 0.05d0)
-    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
-

plugins/Psiref_Utils/psi_ref_excitations_operators.irp.f

@@ -0,0 +1,45 @@
+use bitmasks
+
+ BEGIN_PROVIDER [integer(bit_kind), holes_operators, (N_int,2)]
+&BEGIN_PROVIDER [integer(bit_kind), particles_operators, (N_int,2)]
+
+ BEGIN_DOC
+ ! holes_operators represents an array of integers where all the holes have 
+ ! been done going from psi_ref to psi_non_ref
+ ! particles_operators represents an array of integers where all the particles have 
+ ! been done going from psi_ref to psi_non_ref
+ END_DOC
+ holes_operators = 0_bit_kind
+ particles_operators = 0_bit_kind
+ implicit none
+ integer(bit_kind), allocatable :: key_test(:,:)
+ integer(bit_kind), allocatable :: holes(:,:),particles(:,:)
+ allocate(key_test(N_int,2))
+ allocate(holes(N_int,2),particles(N_int,2))
+ integer :: i,j,k
+ print*,'providing holes_operators and particles_operators'
+ do i = 1, N_det_ref
+  do j = 1, N_det_non_ref
+   do k = 1, N_int
+    key_test(k,1) = xor(psi_ref(k,1,i),psi_non_ref(k,1,j))
+    key_test(k,2) = xor(psi_ref(k,2,i),psi_non_ref(k,2,j))
+   enddo
+   do k = 1,N_int
+    holes(k,1) = iand(psi_ref(k,1,i),key_test(k,1))
+    holes(k,2) = iand(psi_ref(k,2,i),key_test(k,2))
+    particles(k,1) = iand(psi_non_ref(k,1,j),key_test(k,1))
+    particles(k,2) = iand(psi_non_ref(k,2,j),key_test(k,2))
+   enddo
+   do k = 1, N_int
+    holes_operators(k,1) = ior(holes_operators(k,1),holes(k,1))
+    holes_operators(k,2) = ior(holes_operators(k,2),holes(k,2))
+    particles_operators(k,1) = ior(particles_operators(k,1),particles(k,1))
+    particles_operators(k,2) = ior(particles_operators(k,2),particles(k,2))
+   enddo
+  enddo
+ enddo
+
+ deallocate(key_test)
+ deallocate(holes,particles)
+
+END_PROVIDER

plugins/Psiref_Utils/psi_ref_utils.irp.f

@@ -18,17 +18,20 @@ END_PROVIDER
  BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref,  (N_int,2,psi_det_size) ]
 &BEGIN_PROVIDER [ double precision, psi_non_ref_coef, (psi_det_size,n_states) ]
 &BEGIN_PROVIDER [ integer, idx_non_ref,  (psi_det_size) ]
+&BEGIN_PROVIDER [ integer, idx_non_ref_rev,  (psi_det_size) ]
 &BEGIN_PROVIDER [ integer, N_det_non_ref ]
  implicit none
  BEGIN_DOC
   ! Set of determinants which are not part of the reference, defined from the application
   ! of the reference bitmask on the determinants. 
   ! idx_non_ref gives the indice of the determinant in psi_det.
+  ! idx_non_ref_rev gives the reverse.
  END_DOC
  integer                        :: i_non_ref,j,k
  integer                        :: degree
  logical                        :: in_ref
  i_non_ref =0
+ idx_non_ref_rev = 0
  do k=1,N_det
    in_ref = .False.
    do j=1,N_det_ref
@@ -49,11 +52,54 @@ END_PROVIDER
        psi_non_ref_coef(i_non_ref,j) = psi_coef(k,j)
      enddo
      idx_non_ref(i_non_ref) = k
+     idx_non_ref_rev(k) = i_non_ref
    endif
  enddo
  N_det_non_ref = i_non_ref
 END_PROVIDER
 
+ BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_restart,  (N_int,2,psi_det_size) ]
+&BEGIN_PROVIDER [ double precision, psi_non_ref_coef_restart, (psi_det_size,n_states) ]
+ implicit none
+ BEGIN_DOC
+  ! Set of determinants which are not part of the reference, defined from the application
+  ! of the reference bitmask on the determinants. 
+  ! idx_non_ref gives the indice of the determinant in psi_det.
+  ! But this is with respect to the restart wave function. 
+ END_DOC
+ integer                        :: i_non_ref,j,k
+ integer                        :: degree
+ logical                        :: in_ref
+ integer, save                  :: ifirst = 0
+ if(ifirst==0)then
+  ifirst = 1
+  i_non_ref =0
+  do k=1,N_det
+    in_ref = .False.
+    do j=1,N_det_ref
+      call get_excitation_degree(psi_ref(1,1,j), psi_det(1,1,k), degree, N_int)
+      if (degree == 0) then
+        in_ref = .True.
+        exit
+      endif
+    enddo
+    if (.not.in_ref) then
+      double precision :: hij
+      i_non_ref += 1
+      do j=1,N_int
+        psi_non_ref_restart(j,1,i_non_ref) = psi_det(j,1,k)
+        psi_non_ref_restart(j,2,i_non_ref) = psi_det(j,2,k)
+      enddo
+      do j=1,N_states
+        psi_non_ref_coef_restart(i_non_ref,j) = psi_coef(k,j)
+      enddo
+    endif
+  enddo
+ endif
+END_PROVIDER
+
+
+
  BEGIN_PROVIDER [ integer(bit_kind), psi_non_ref_sorted_bit, (N_int,2,psi_det_size) ]
 &BEGIN_PROVIDER [ double precision, psi_non_ref_coef_sorted_bit, (psi_det_size,N_states) ]
  implicit none
@@ -119,5 +165,102 @@ END_PROVIDER
 END_PROVIDER 
 
 
+logical function is_in_psi_ref(key,Nint)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+! True if the determinant ``det`` is in the wave function
+  END_DOC
+  integer, intent(in)            :: Nint
+  integer(bit_kind), intent(in)  :: key(Nint,2)
+  integer, external              :: get_index_in_psi_ref_sorted_bit
 
+  !DIR$ FORCEINLINE
+  is_in_psi_ref = get_index_in_psi_ref_sorted_bit(key,Nint) > 0
+end
+
+integer function get_index_in_psi_ref_sorted_bit(key,Nint)
+  use bitmasks
+  BEGIN_DOC
+! Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
+  END_DOC
+  implicit none
+
+  integer, intent(in)            :: Nint
+  integer(bit_kind), intent(in)  :: key(Nint,2)
+
+  integer                        :: i, ibegin, iend, istep, l
+  integer*8                      :: det_ref, det_search
+  integer*8, external            :: det_search_key
+  logical                        :: in_wavefunction
+
+  in_wavefunction = .False.
+  get_index_in_psi_ref_sorted_bit = 0
+  ibegin = 1
+  iend   = N_det+1
+
+  !DIR$ FORCEINLINE
+  det_ref = det_search_key(key,Nint)
+  !DIR$ FORCEINLINE
+  det_search = det_search_key(psi_ref_sorted_bit(1,1,1),Nint)
+
+  istep = ishft(iend-ibegin,-1)
+  i=ibegin+istep
+  do while (istep > 0)
+    !DIR$ FORCEINLINE
+    det_search = det_search_key(psi_ref_sorted_bit(1,1,i),Nint)
+    if ( det_search > det_ref ) then
+      iend = i
+    else if ( det_search == det_ref ) then
+      exit
+    else
+      ibegin = i
+    endif
+    istep = ishft(iend-ibegin,-1)
+    i = ibegin + istep
+  end do
+
+  !DIR$ FORCEINLINE
+  do while (det_search_key(psi_ref_sorted_bit(1,1,i),Nint) == det_ref)
+    i = i-1
+    if (i == 0) then
+      exit
+    endif
+  enddo
+  i += 1
+
+  if (i > N_det) then
+    return
+  endif
+
+  !DIR$ FORCEINLINE
+  do while (det_search_key(psi_ref_sorted_bit(1,1,i),Nint) == det_ref)
+    if ( (key(1,1) /= psi_ref_sorted_bit(1,1,i)).or.                               &
+          (key(1,2) /= psi_ref_sorted_bit(1,2,i)) ) then
+      continue
+    else
+      in_wavefunction = .True.
+      !DIR$ IVDEP
+      !DIR$ LOOP COUNT MIN(3)
+      do l=2,Nint
+        if ( (key(l,1) /= psi_ref_sorted_bit(l,1,i)).or.                           &
+              (key(l,2) /= psi_ref_sorted_bit(l,2,i)) ) then
+          in_wavefunction = .False.
+        endif
+      enddo
+      if (in_wavefunction) then
+        get_index_in_psi_ref_sorted_bit = i
+!        exit
+        return
+      endif
+    endif
+    i += 1
+    if (i > N_det) then
+!      exit
+      return
+    endif
+
+  enddo
+
+end
 

plugins/QmcChem/README.rst

@@ -26,7 +26,7 @@ Documentation
   Undocumented
 
 
-`test_pseudo_grid_ao <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L105>`_
+`test_pseudo_grid_ao <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L111>`_
   Undocumented
 
 

plugins/QmcChem/pot_ao_pseudo_ints.irp.f

@@ -88,8 +88,14 @@ BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l
    do k=1,nucl_num
      do l=0,pseudo_lmax
        do m=-l,l
-         do j=1,mo_tot_num
+         do i=1,ao_num
-           do i=1,ao_num
+           do j=1,mo_tot_num
+             if (dabs(ao_pseudo_grid(i,m,l,k,n)) < 1.e-12) then
+              cycle
+             endif
+             if (dabs(mo_coef(i,j)) < 1.e-8) then
+              cycle
+             endif
              mo_pseudo_grid(j,m,l,k,n) = mo_pseudo_grid(j,m,l,k,n) + &
                 ao_pseudo_grid(i,m,l,k,n)  * mo_coef(i,j)
            enddo

scripts/compilation/qp_create_ninja.py

@@ -161,7 +161,7 @@ def get_l_ezfio_config():
 
 def ninja_ezfio_cfg_rule():
     """
-    Return the ezfio_interface rule who will create
+    Return the ezfio_interface rule which will create
     the _ezfio_interface.irp.f the _ezfio_config from the EZFIO.cfg
     """
 
@@ -309,7 +309,7 @@ def ninja_symlink_rule():
 def ninja_symlink_build(path_module, l_symlink):
     """
     Create the symlink
-    and the l_symlink who are all the symlink list
+    and the l_symlink which are all the symlink list
     """
 
     if not l_symlink:
@@ -400,7 +400,7 @@ def get_l_file_for_module(path_module):
 
 def get_file_dependency(d_info_module):
     """
-    For a module return all the irp.f90 file who depend
+    For a module return all the irp.f90 needed files 
     """
     d_irp = defaultdict(dict)
 
@@ -578,13 +578,13 @@ def get_binaries(path_module):
 def get_dict_binaries(l_module, mode="production"):
     """
     Return a dict [module] = list_binaries
-    If a the production mode is enable only header module
+    If the production mode is enabled, return header modules
-    who will produce all binaries
+    which will produce all binaries
 
     Example : The module Full_CI can produce the binary SCF
     so you dont need to compile at all the module Hartree-Fock
 
-    But you need to change the path acordingly
+    But you need to change the path accordingly
     Full_CI/Hartree-Fock/SCF
     """
     d_binaries = defaultdict(list)
@@ -907,12 +907,10 @@ if __name__ == "__main__":
     for module in dict_root_path.values():
 
         if module not in d_binaries:
-            l_msg = ["{0} is a root module but he do not containt a main file",
+            l_msg = ["{0} is a root module but does not contain a main file.",
-                     "Is intolerable !",
-                     "You need a main file:",
                      "- Create it in {0}",
                      "- Or delete {0} `qp_install_module.py uninstall {0}`",
-                     "- Or install a module who need {0} with a main "]
+                     "- Or install a module that needs {0} with a main "]
 
             print "\n".join(l_msg).format(module.rel)
             sys.exit(1)

scripts/ezfio_interface/ei_handler.py

@@ -33,7 +33,7 @@ Required:
     doc:<str>           The plain text documentation
     type:<str>          A Fancy_type supported by the ocaml.
                             type `ei_handler.py get_supported_type` for a list
-    interface:<str>     The interface is list of string sepeared by ","  who can containt :
+    interface:<str>     The interface is list of string sepeared by ","  which can contain :
                           - ezfio (if you only whant the ezfiolib)
                           - provider (if you want the provider)
                           - ocaml (if you want the ocaml gestion)
@@ -233,7 +233,7 @@ def get_dict_config_file(module_obj):
 
         d[pvd]["module"] = module_obj
 
-        # Create the dictionary who containt the value per default
+        # Create the dictionary which contains the default value 
         d_default = {"ezfio_name": pvd,
                      "ezfio_dir": module_obj.lower,
                      "size": "1"}
@@ -309,7 +309,7 @@ def create_ezfio_provider(dict_ezfio_cfg):
                                   interface,
                                   default
                                   size}
-    create the a list who containt all the code for the provider
+    create the a list which contains all the code for the provider
     output = output_dict_info['ezfio_dir'
     return [code, ...]
     """
@@ -613,8 +613,8 @@ def save_ocaml_input(module_lower, str_ocaml_input):
 
 def get_l_module_with_auto_generate_ocaml_lower():
     """
-    Get all module who have EZFIO.cfg with ocaml data
+    Get all modules which have EZFIO.cfg with Ocaml data
-        (NB `search` in all the ligne and `match` only in one)
+        (NB `search` in all the lines and `match` only in one)
     """
 
     # ~#~#~#~#~#~#~#~ #

scripts/generate_h_apply.py

@@ -28,6 +28,7 @@ filterhole
 filterparticle
 do_double_excitations
 check_double_excitation
+filter_vvvv_excitation
 """.split()
 
 class H_apply(object):
@@ -51,7 +52,7 @@ class H_apply(object):
         !$OMP  accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp,      &
         !$OMP  occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,&
         !$OMP  N_elec_in_key_hole_1,N_elec_in_key_part_2,            &
-        !$OMP  N_elec_in_key_hole_2,ia_ja_pairs)               &
+        !$OMP  N_elec_in_key_hole_2,ia_ja_pairs,key_union_hole_part) &
         !$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num,           &
         !$OMP  hole_1, particl_1, hole_2, particl_2,                 &
         !$OMP  elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)"""
@@ -126,6 +127,21 @@ class H_apply(object):
     self["check_double_excitation"] = """
      check_double_excitation = .False.
     """
+
+  def filter_vvvv_excitation(self):
+    self["filter_vvvv_excitation"] = """
+     key_union_hole_part = 0_bit_kind
+     call set_bite_to_integer(i_a,key_union_hole_part,N_int)
+     call set_bite_to_integer(j_a,key_union_hole_part,N_int)
+     call set_bite_to_integer(i_b,key_union_hole_part,N_int)
+     call set_bite_to_integer(j_b,key_union_hole_part,N_int)
+     do jtest_vvvv = 1, N_int
+      if(iand(key_union_hole_part(jtest_vvvv),virt_bitmask(jtest_vvvv,1).ne.key_union_hole_part(jtest_vvvv)))then
+       b_cycle = .False.
+      endif
+     enddo
+     if(b_cycle) cycle
+    """
   def set_filter_holes(self):
     self["filterhole"] = """
      if(iand(ibset(0_bit_kind,j),hole(k,other_spin)).eq.0_bit_kind )cycle

scripts/module/module_handler.py

@@ -244,7 +244,10 @@ if __name__ == '__main__':
             print " ".join(sorted(m.l_descendant_unique([module])))
 
     if arguments["create_png"]:
-        m.create_png(l_module)
+        try:
+            m.create_png(l_module)
+        except RuntimeError:
+            pass
 
     if arguments["clean"] or arguments["create_git_ignore"]:
 

src/Bitmask/README.rst

@@ -72,7 +72,7 @@ Documentation
   Transform a bit string to a string for printing
 
 
-`cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L173>`_
+`cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L220>`_
   Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
 
 
@@ -80,6 +80,10 @@ Documentation
   Bitmask to include all possible single excitations from Hartree-Fock
 
 
+`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L350>`_
+  Reunion of the inactive, active and virtual bitmasks
+
+
 `debug_det <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L120>`_
   Subroutine to print the content of a determinant in '+-' notation and
   hexadecimal representation.
@@ -94,7 +98,27 @@ Documentation
   Bitmask to include all possible MOs
 
 
-`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L100>`_
+`generators_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L147>`_
+  Bitmasks for generator determinants.
+  (N_int, alpha/beta, hole/particle, generator).
+  .br
+  3rd index is :
+  .br
+  * 1 : hole     for single exc
+  .br
+  * 2 : particle for single exc
+  .br
+  * 3 : hole     for 1st exc of double
+  .br
+  * 4 : particle for 1st exc of double
+  .br
+  * 5 : hole     for 2nd exc of double
+  .br
+  * 6 : particle for 2nd exc of double
+  .br
+
+
+`generators_bitmask_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L103>`_
   Bitmasks for generator determinants.
   (N_int, alpha/beta, hole/particle, generator).
   .br
@@ -118,24 +142,36 @@ Documentation
   Hartree Fock bit mask
 
 
-`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L211>`_
+`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L364>`_
   Current bitmask for the generators
 
 
-`inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L193>`_
+`inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L254>`_
   Bitmasks for the inactive orbitals that are excited in post CAS method
 
 
+`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L338>`_
+  Reunion of the inactive and virtual bitmasks
+
+
 `is_a_two_holes_two_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L206>`_
   Undocumented
 
 
+`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L304>`_
+  Undocumented
+
+
 `list_to_bitstring <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L29>`_
   Returns the physical string "string(N_int,2)" from the array of
   occupations "list(N_int*bit_kind_size,2)
 
 
-`n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L143>`_
+`list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L305>`_
+  Undocumented
+
+
+`n_cas_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L190>`_
   Number of bitmasks for CAS
 
 
@@ -143,10 +179,18 @@ Documentation
   Number of bitmasks for generators
 
 
+`n_inact_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L256>`_
+  Bitmasks for the inactive orbitals that are excited in post CAS method
+
+
 `n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L3>`_
   Number of 64-bit integers needed to represent determinants as binary strings
 
 
+`n_virt_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L257>`_
+  Bitmasks for the inactive orbitals that are excited in post CAS method
+
+
 `number_of_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmask_cas_routines.irp.f#L1>`_
   Undocumented
 
@@ -175,6 +219,14 @@ Documentation
   Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
 
 
-`virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L194>`_
+`reunion_of_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L325>`_
+  Reunion of the inactive, active and virtual bitmasks
+
+
+`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L373>`_
+  Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
+
+
+`virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L255>`_
   Bitmasks for the inactive orbitals that are excited in post CAS method
 

src/Bitmask/bitmasks.irp.f

@@ -97,6 +97,53 @@ BEGIN_PROVIDER [ integer, N_generators_bitmask ]
 
 END_PROVIDER
 
+
+
+
+BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_generators_bitmask) ]
+ implicit none
+ BEGIN_DOC
+ ! Bitmasks for generator determinants.
+ ! (N_int, alpha/beta, hole/particle, generator).
+ !
+ ! 3rd index is :
+ !
+ ! * 1 : hole     for single exc
+ !
+ ! * 2 : particle for single exc
+ !
+ ! * 3 : hole     for 1st exc of double
+ !
+ ! * 4 : particle for 1st exc of double
+ !
+ ! * 5 : hole     for 2nd exc of double
+ !
+ ! * 6 : particle for 2nd exc of double
+ !
+ END_DOC
+ logical                        :: exists
+ PROVIDE ezfio_filename
+
+ call ezfio_has_bitmasks_generators(exists)
+ if (exists) then
+   call ezfio_get_bitmasks_generators(generators_bitmask_restart)
+ else
+   integer :: k, ispin
+   do k=1,N_generators_bitmask
+     do ispin=1,2
+       generators_bitmask_restart(:,ispin,s_hole ,k) = full_ijkl_bitmask(:,d_hole1)
+       generators_bitmask_restart(:,ispin,s_part ,k) = full_ijkl_bitmask(:,d_part1)
+       generators_bitmask_restart(:,ispin,d_hole1,k) = full_ijkl_bitmask(:,d_hole1)
+       generators_bitmask_restart(:,ispin,d_part1,k) = full_ijkl_bitmask(:,d_part1)
+       generators_bitmask_restart(:,ispin,d_hole2,k) = full_ijkl_bitmask(:,d_hole2)
+       generators_bitmask_restart(:,ispin,d_part2,k) = full_ijkl_bitmask(:,d_part2)
+     enddo
+   enddo
+ endif
+
+END_PROVIDER
+
+
 BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_bitmask) ]
  implicit none
  BEGIN_DOC
@@ -176,38 +223,144 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
  ! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
  END_DOC
  logical                        :: exists
- integer                        :: i
+ integer                        :: i,i_part,i_gen,j
  PROVIDE ezfio_filename
 
  call ezfio_has_bitmasks_cas(exists)
  if (exists) then
+   print*,'---------------------'
+   print*,'CAS BITMASK RESTART'
    call ezfio_get_bitmasks_cas(cas_bitmask)
+   print*,'---------------------'
  else
+  if(N_generators_bitmask == 1)then
    do i=1,N_cas_bitmask
      cas_bitmask(:,:,i) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
    enddo
+  else 
+   i_part = 2
+   i_gen = 1
+   do j = 1, N_cas_bitmask
+    do i = 1, N_int
+      cas_bitmask(i,1,j) = generators_bitmask_restart(i,1,i_part,i_gen)
+      cas_bitmask(i,2,j) = generators_bitmask_restart(i,2,i_part,i_gen)
+    enddo
+   enddo
+  endif
  endif
 
 END_PROVIDER
 
  BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ]
 &BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask, (N_int,2) ]
+&BEGIN_PROVIDER [ integer, n_inact_orb ]
+&BEGIN_PROVIDER [ integer, n_virt_orb ]
  implicit none
  BEGIN_DOC
  ! Bitmasks for the inactive orbitals that are excited in post CAS method
  END_DOC
  logical                        :: exists
- integer                        :: j
+ integer                        :: j,i
+ integer :: i_hole,i_part,i_gen
  PROVIDE ezfio_filename
- do j = 1, N_int
+!do j = 1, N_int
-  inact_bitmask(j,1) = xor(generators_bitmask(j,1,1,1),cas_bitmask(j,1,1))
+! inact_bitmask(j,1) = xor(generators_bitmask(j,1,1,1),cas_bitmask(j,1,1))
-  inact_bitmask(j,2) = xor(generators_bitmask(j,2,1,1),cas_bitmask(j,2,1))
+! inact_bitmask(j,2) = xor(generators_bitmask(j,2,1,1),cas_bitmask(j,2,1))
-  virt_bitmask(j,1) = xor(generators_bitmask(j,1,2,1),cas_bitmask(j,1,1))
+! virt_bitmask(j,1) = xor(generators_bitmask(j,1,2,1),cas_bitmask(j,1,1))
-  virt_bitmask(j,2) = xor(generators_bitmask(j,2,2,1),cas_bitmask(j,2,1))
+! virt_bitmask(j,2) = xor(generators_bitmask(j,2,2,1),cas_bitmask(j,2,1))
- enddo
+!enddo
+ n_inact_orb = 0
+ n_virt_orb = 0
+ if(N_generators_bitmask == 1)then
+  do j = 1, N_int
+   inact_bitmask(j,1) = xor(generators_bitmask_restart(j,1,1,1),cas_bitmask(j,1,1))
+   inact_bitmask(j,2) = xor(generators_bitmask_restart(j,2,1,1),cas_bitmask(j,2,1))
+   virt_bitmask(j,1) = xor(generators_bitmask_restart(j,1,2,1),cas_bitmask(j,1,1))
+   virt_bitmask(j,2) = xor(generators_bitmask_restart(j,2,2,1),cas_bitmask(j,2,1))
+   n_inact_orb += popcnt(inact_bitmask(j,1))
+   n_virt_orb  += popcnt(virt_bitmask(j,1))
+  enddo
+ else 
+   i_hole = 1
+   i_gen = 1
+   do i = 1, N_int
+     inact_bitmask(i,1) = generators_bitmask(i,1,i_hole,i_gen)
+     inact_bitmask(i,2) = generators_bitmask(i,2,i_hole,i_gen)
+     n_inact_orb += popcnt(inact_bitmask(i,1))
+   enddo
+   i_part = 2
+   i_gen = 3
+   do i = 1, N_int
+     virt_bitmask(i,1) = generators_bitmask(i,1,i_part,i_gen)
+     virt_bitmask(i,2) = generators_bitmask(i,2,i_part,i_gen)
+     n_virt_orb  += popcnt(virt_bitmask(i,1))
+   enddo
+ endif
 
 END_PROVIDER
 
+
+
+ BEGIN_PROVIDER [ integer, list_inact, (n_inact_orb)]
+ &BEGIN_PROVIDER [ integer, list_virt, (n_virt_orb)]
+ implicit none
+ integer :: occ_inact(N_int*bit_kind_size)
+ integer :: itest,i
+ occ_inact = 0
+ call bitstring_to_list(inact_bitmask(1,1), occ_inact(1), itest, N_int)
+ ASSERT(itest==n_inact_orb)
+ do i = 1, n_inact_orb
+  list_inact(i) = occ_inact(i)
+ enddo
+
+ occ_inact = 0
+ call bitstring_to_list(virt_bitmask(1,1), occ_inact(1), itest, N_int)
+ ASSERT(itest==n_virt_orb)
+ do i = 1, n_virt_orb
+  list_virt(i) = occ_inact(i)
+ enddo
+
+ END_PROVIDER 
+
+ BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
+ implicit none
+ BEGIN_DOC
+ ! Reunion of the inactive, active and virtual bitmasks
+ END_DOC
+ integer :: i,j
+ do i = 1, N_int
+  reunion_of_bitmask(i,1) = ior(ior(cas_bitmask(i,1,1),inact_bitmask(i,1)),virt_bitmask(i,1))
+  reunion_of_bitmask(i,2) = ior(ior(cas_bitmask(i,2,1),inact_bitmask(i,2)),virt_bitmask(i,2))
+ enddo
+ END_PROVIDER
+
+
+ BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask, (N_int,2)]
+ implicit none
+ BEGIN_DOC
+ ! Reunion of the inactive and virtual bitmasks
+ END_DOC
+ integer :: i,j
+ do i = 1, N_int
+  inact_virt_bitmask(i,1) = ior(inact_bitmask(i,1),virt_bitmask(i,1))
+  inact_virt_bitmask(i,2) = ior(inact_bitmask(i,2),virt_bitmask(i,2)) 
+ enddo
+ END_PROVIDER
+
+ BEGIN_PROVIDER [ integer(bit_kind), core_bitmask, (N_int,2)]
+ implicit none
+ BEGIN_DOC
+ ! Reunion of the inactive, active and virtual bitmasks
+ END_DOC
+ integer :: i,j
+ do i = 1, N_int
+  core_bitmask(i,1) = iand(ref_bitmask(i,1),reunion_of_bitmask(i,1))
+  core_bitmask(i,2) = iand(ref_bitmask(i,2),reunion_of_bitmask(i,2))
+ enddo
+ END_PROVIDER 
+
+
+
 BEGIN_PROVIDER [ integer, i_bitmask_gen ]
  implicit none
  BEGIN_DOC
@@ -217,3 +370,14 @@ BEGIN_PROVIDER [ integer, i_bitmask_gen ]
 END_PROVIDER
 
 
+ BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)]
+ implicit none
+ BEGIN_DOC
+ ! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
+ END_DOC
+ integer :: i
+ unpaired_alpha_electrons = 0_bit_kind
+ do i = 1, N_int
+  unpaired_alpha_electrons(i) = xor(HF_bitmask(i,1),HF_bitmask(i,2))
+ enddo
+ END_PROVIDER

src/Determinants/.gitignore

@@ -15,7 +15,6 @@ Makefile.depend
 Nuclei
 Pseudo
 Utils
-det_svd
 ezfio_interface.irp.f
 guess_doublet
 guess_singlet

src/Determinants/H_apply.template.f

@@ -18,6 +18,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
   integer(bit_kind), allocatable :: hole_save(:,:)
   integer(bit_kind), allocatable :: key(:,:),hole(:,:), particle(:,:)
   integer(bit_kind), allocatable :: hole_tmp(:,:), particle_tmp(:,:)
+  integer(bit_kind), allocatable :: key_union_hole_part(:)
   integer                        :: ii,i,jj,j,k,ispin,l
   integer, allocatable           :: occ_particle(:,:), occ_hole(:,:)
   integer, allocatable           :: occ_particle_tmp(:,:), occ_hole_tmp(:,:)
@@ -31,6 +32,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
   integer, allocatable           :: ib_jb_pairs(:,:)
   double precision               :: diag_H_mat_elem
   integer                        :: iproc
+  integer                        :: jtest_vvvv
   integer(omp_lock_kind), save   :: lck, ifirst=0
   if (ifirst == 0) then
 !$    call omp_init_lock(lck)
@@ -38,6 +40,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
   endif
   
   logical :: check_double_excitation 
+  logical :: b_cycle
   check_double_excitation = .True.
   iproc = iproc_in
 
@@ -50,7 +53,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
       key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),&
       particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2),    &
       occ_hole(N_int*bit_kind_size,2), occ_particle_tmp(N_int*bit_kind_size,2),&
-      occ_hole_tmp(N_int*bit_kind_size,2))
+      occ_hole_tmp(N_int*bit_kind_size,2),key_union_hole_part(N_int))
   $init_thread
   
   
@@ -151,6 +154,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
             ASSERT (j_b > 0)
             ASSERT (j_b <= mo_tot_num)
             if (array_pairs(i_b,j_b)) then
+              $filter_vvvv_excitation
               i+= 1
               ib_jb_pairs(1,i) = i_b
               ib_jb_pairs(2,i) = j_b
@@ -200,6 +204,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
           ASSERT (j_b <= mo_tot_num)
           if (j_b <= j_a) cycle
           if (array_pairs(i_b,j_b)) then
+            $filter_vvvv_excitation
             i+= 1
             ib_jb_pairs(1,i) = i_b
             ib_jb_pairs(2,i) = j_b
@@ -245,7 +250,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
       key,hole, particle, hole_tmp,&
       particle_tmp, occ_particle,    &
       occ_hole, occ_particle_tmp,&
-      occ_hole_tmp,array_pairs)
+      occ_hole_tmp,array_pairs,key_union_hole_part)
   $omp_end_parallel
   $finalization
 end
@@ -278,6 +283,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc_in $pa
   integer                        :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
   integer                        :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
   logical                        :: is_a_two_holes_two_particles
+  integer(bit_kind), allocatable :: key_union_hole_part(:)
   
   integer, allocatable           :: ia_ja_pairs(:,:,:)
   logical, allocatable           :: array_pairs(:,:)
@@ -305,7 +311,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc_in $pa
       key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),&
       particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2),    &
       occ_hole(N_int*bit_kind_size,2), occ_particle_tmp(N_int*bit_kind_size,2),&
-      occ_hole_tmp(N_int*bit_kind_size,2))
+      occ_hole_tmp(N_int*bit_kind_size,2),key_union_hole_part(N_int))
   $init_thread
   !!!! First couple hole particle
   do j = 1, N_int
@@ -376,7 +382,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator,iproc_in $pa
       key,hole, particle, hole_tmp,&
       particle_tmp, occ_particle,    &
       occ_hole, occ_particle_tmp,&
-      occ_hole_tmp)
+      occ_hole_tmp,key_union_hole_part)
   $omp_end_parallel
   $finalization
   

src/Determinants/README.rst

@@ -54,11 +54,7 @@ Documentation
 .. by the `update_README.py` script.
 
 
-`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L962>`_
   Needed for diag_H_mat_elem
-
-
-`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L451>`_
   Max and min values of the coefficients
 
 
@@ -66,7 +62,7 @@ Documentation
   Max and min values of the coefficients
 
 
-`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1007>`_
+`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1153>`_
   Needed for diag_H_mat_elem
 
 
@@ -152,8 +148,9 @@ Documentation
   After calling this subroutine, N_det, psi_det and psi_coef need to be touched
 
 
-`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L416>`_
+`create_wf_of_psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L417>`_
-  Matrix of wf coefficients. Outer product of alpha and beta determinants
+  Generate a wave function containing all possible products
+  of alpha and beta determinants
 
 
 `davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L382>`_
@@ -228,7 +225,7 @@ Documentation
   det_coef
 
 
-`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1138>`_
+`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1283>`_
   Build connection proxy between determinants
 
 
@@ -244,10 +241,6 @@ Documentation
   Return an integer*8 corresponding to a determinant index for searching
 
 
-`det_svd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/det_svd.irp.f#L1>`_
-  Computes the SVD of the Alpha x Beta determinant coefficient matrix
-
-
 `det_to_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L2>`_
   Transform a determinant to an occupation pattern
 
@@ -256,7 +249,7 @@ Documentation
   Diagonalization algorithm (Davidson or Lapack)
 
 
-`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L900>`_
+`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1046>`_
   Computes <i|H|i>
 
 
@@ -358,7 +351,7 @@ Documentation
   Determinants are taken from the psi_det_sorted_ab array
 
 
-`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L471>`_
+`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L472>`_
   Create a wave function from all possible alpha x beta determinants
 
 
@@ -374,7 +367,7 @@ 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#L816>`_
+`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L951>`_
   Applies get_excitation_degree to an array of determinants
 
 
@@ -394,7 +387,7 @@ Documentation
   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#L1055>`_
+`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1201>`_
   Returns a list of occupation numbers from a bitstring
 
 
@@ -428,7 +421,7 @@ Documentation
   Undocumented
 
 
-`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1071>`_
+`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1217>`_
   Computes v_0 = H|u_0>
   .br
   n : number of determinants
@@ -440,15 +433,19 @@ Documentation
   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#L492>`_
+`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L491>`_
   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#L631>`_
+`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L627>`_
+  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#L766>`_
   <key|H|psi> for the various Nstates
 
 
-`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L713>`_
+`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L848>`_
   <key|H|psi> for the various Nstate
   .br
   returns in addition
@@ -462,7 +459,7 @@ Documentation
   to repeat the excitations
 
 
-`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L760>`_
+`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L895>`_
   <key|H|psi> for the various Nstate
   .br
   returns in addition
@@ -476,7 +473,7 @@ Documentation
   to repeat the excitations
 
 
-`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L666>`_
+`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L801>`_
   <key|H|psi> for the various Nstates
 
 
@@ -523,7 +520,7 @@ Documentation
   Energy of the reference bitmask used in Slater rules
 
 
-`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1130>`_
+`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1275>`_
   Number of integers to represent the connections between determinants
 
 
@@ -640,6 +637,26 @@ Documentation
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
 
+`psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L400>`_
+  Coefficient matrix if the wave function is expressed in a bilinear form :
+  D_a^t C D_b
+
+
+`psi_bilinear_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L362>`_
+  Sparse coefficient matrix if the wave function is expressed in a bilinear form :
+  D_a^t C D_b
+
+
+`psi_bilinear_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L361>`_
+  Sparse coefficient matrix if the wave function is expressed in a bilinear form :
+  D_a^t C D_b
+
+
+`psi_bilinear_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L360>`_
+  Sparse coefficient matrix if the wave function is expressed in a bilinear form :
+  D_a^t C D_b
+
+
 `psi_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L3>`_
   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.
@@ -781,34 +798,6 @@ Documentation
   psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
 
 
-`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L511>`_
-  SVD wave function
-
-
-`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L512>`_
-  SVD wave function
-
-
-`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L513>`_
-  SVD wave function
-
-
-`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L400>`_
-  Matrix of wf coefficients. Outer product of alpha and beta determinants
-
-
-`psi_svd_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L362>`_
-  Matrix of wf coefficients. Outer product of alpha and beta determinants
-
-
-`psi_svd_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L361>`_
-  Matrix of wf coefficients. Outer product of alpha and beta determinants
-
-
-`psi_svd_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L360>`_
-  Matrix of wf coefficients. Outer product of alpha and beta determinants
-
-
 `put_gess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_triplet.irp.f#L1>`_
   Undocumented
 
@@ -874,10 +863,18 @@ Documentation
   Save the wave function into the EZFIO file
 
 
+`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L752>`_
+  Save the wave function into the EZFIO file
+
+
 `save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L655>`_
   Save the wave function into the EZFIO file
 
 
+`set_bite_to_integer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L38>`_
+  Undocumented
+
+
 `set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L180>`_
   Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
 

src/Determinants/connected_to_ref.irp.f

@@ -33,13 +33,13 @@ end
 
 
 
-logical function is_in_wavefunction(key,Nint,Ndet)
+logical function is_in_wavefunction(key,Nint)
   use bitmasks
   implicit none
   BEGIN_DOC
 ! True if the determinant ``det`` is in the wave function
   END_DOC
-  integer, intent(in)            :: Nint, Ndet
+  integer, intent(in)            :: Nint
   integer(bit_kind), intent(in)  :: key(Nint,2)
   integer, external              :: get_index_in_psi_det_sorted_bit
 
@@ -60,9 +60,9 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
   integer                        :: i, ibegin, iend, istep, l
   integer*8                      :: det_ref, det_search
   integer*8, external            :: det_search_key
-  logical                        :: is_in_wavefunction
+  logical                        :: in_wavefunction
   
-  is_in_wavefunction = .False.
+  in_wavefunction = .False.
   get_index_in_psi_det_sorted_bit = 0
   ibegin = 1
   iend   = N_det+1
@@ -107,16 +107,16 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
           (key(1,2) /= psi_det_sorted_bit(1,2,i)) ) then
       continue
     else
-      is_in_wavefunction = .True.
+      in_wavefunction = .True.
       !DIR$ IVDEP
       !DIR$ LOOP COUNT MIN(3)
       do l=2,Nint
         if ( (key(l,1) /= psi_det_sorted_bit(l,1,i)).or.                           &
               (key(l,2) /= psi_det_sorted_bit(l,2,i)) ) then
-          is_in_wavefunction = .False.
+          in_wavefunction = .False.
         endif
       enddo
-      if (is_in_wavefunction) then
+      if (in_wavefunction) then
         get_index_in_psi_det_sorted_bit = i
 !        exit
         return
@@ -131,7 +131,7 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint)
   enddo
 
 ! DEBUG is_in_wf
-! if (is_in_wavefunction) then
+! if (in_wavefunction) then
 !   degree = 1
 !   do i=1,N_det
 !     integer                        :: degree

src/Determinants/create_excitations.irp.f

@@ -34,3 +34,14 @@ subroutine do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
   i_ok = -1
  endif
 end
+
+subroutine set_bite_to_integer(i_physical,key,Nint)
+ use bitmasks
+ implicit none
+ integer, intent(in) :: i_physical,Nint
+ integer(bit_kind), intent(inout) :: key(Nint)
+ integer :: k,j,i
+ k = ishft(i_physical-1,-bit_kind_shift)+1
+ j = i_physical-ishft(k-1,bit_kind_shift)-1
+ key(k) = ibset(key(k),j)
+end

src/Determinants/davidson.irp.f

@@ -12,7 +12,7 @@ BEGIN_PROVIDER [ integer, davidson_sze_max ]
   ! Max number of Davidson sizes
   END_DOC
   ASSERT (davidson_sze_max <= davidson_iter_max)
-  davidson_sze_max = 8*N_states_diag
+  davidson_sze_max = max(8,2*N_states_diag)
 END_PROVIDER
 
 subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
@@ -376,7 +376,7 @@ end
  ! Can be : [  energy  | residual | both | wall_time | cpu_time | iterations ]
  END_DOC
  davidson_criterion = 'residual'
- davidson_threshold = 1.d-9
+ davidson_threshold = 1.d-10
 END_PROVIDER
 
 subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)

src/Determinants/det_svd.irp.f

@@ -1,61 +0,0 @@
-program det_svd
-  implicit none
-  BEGIN_DOC
-! Computes the SVD of the Alpha x Beta determinant coefficient matrix
-  END_DOC
-  integer                        :: i,j,k
-
-  read_wf = .True.
-  TOUCH read_wf
-
-  print *,  'SVD matrix before filling'
-  print *,  '========================='
-  print *,  ''
-  print *,  'N_det = ', N_det
-  print *,  'N_det_alpha = ', N_det_alpha_unique
-  print *,  'N_det_beta  = ', N_det_beta_unique
-  print *,  ''
-
-!  do i=1,N_det_alpha_unique
-!    do j=1,N_det_beta_unique
-!      print *,  i,j,psi_svd_matrix(i,j,:)
-!    enddo
-!  enddo
-
-  print *,  ''
-  print *,  'Energy = ', ci_energy
-  print *,  ''
-
-  print *,  psi_svd_coefs(1:20,1)
-
-  call generate_all_alpha_beta_det_products
-  print *,  ''
-  print *,  'Energy = ', ci_energy
-  print *,  ''
-
-  print *,  'SVD matrix after filling'
-  print *,  '========================'
-  print *,  ''
-  print *,  'N_det = ', N_det
-  print *,  'N_det_alpha = ', N_det_alpha_unique
-  print *,  'N_det_beta  = ', N_det_beta_unique
-  print *,  ''
-  print *,  ''
-  call diagonalize_ci
-  print *,  'Energy = ', ci_energy
-
-  do i=1,N_det_alpha_unique
-    do j=1,N_det_beta_unique
-      do k=1,N_states
-        if (dabs(psi_svd_matrix(i,j,k)) < 1.d-15) then
-          psi_svd_matrix(i,j,k) = 0.d0
-        endif
-      enddo
-    enddo
-  enddo
-
-  print *,  ''
-  print *,  psi_svd_coefs(1:20,1)
-  call save_wavefunction
-
-end

src/Determinants/determinants.irp.f

@@ -749,3 +749,91 @@ end
 
 
 
+subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save)
+  implicit none
+  BEGIN_DOC
+!  Save the wave function into the EZFIO file
+  END_DOC
+  use bitmasks
+  integer, intent(in) :: ndet,nstates
+  integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
+  double precision, intent(in)  :: psicoef(ndet,nstates)
+  integer, intent(in)           :: index_det_save(ndet)
+  integer, intent(in)           :: ndetsave
+  integer*8, allocatable         :: psi_det_save(:,:,:)
+  double precision, allocatable  :: psi_coef_save(:,:)
+  integer*8                      :: det_8(100)
+  integer(bit_kind)              :: det_bk((100*8)/bit_kind)
+  integer                        :: N_int2
+  equivalence (det_8, det_bk)
+
+  integer :: i,k
+
+  PROVIDE progress_bar
+  call start_progress(7,'Saving wfunction',0.d0)
+
+  progress_bar(1) = 1
+  progress_value = dble(progress_bar(1))
+  call ezfio_set_determinants_N_int(N_int)
+  progress_bar(1) = 2
+  progress_value = dble(progress_bar(1))
+  call ezfio_set_determinants_bit_kind(bit_kind)
+  progress_bar(1) = 3
+  progress_value = dble(progress_bar(1))
+  call ezfio_set_determinants_N_det(ndetsave)
+  progress_bar(1) = 4
+  progress_value = dble(progress_bar(1))
+  call ezfio_set_determinants_n_states(nstates)
+  progress_bar(1) = 5
+  progress_value = dble(progress_bar(1))
+  call ezfio_set_determinants_mo_label(mo_label)
+
+  progress_bar(1) = 6
+  progress_value = dble(progress_bar(1))
+
+  N_int2 = (N_int*bit_kind)/8
+  allocate (psi_det_save(N_int2,2,ndetsave))
+  do i=1,ndetsave
+    do k=1,N_int
+      det_bk(k) = psidet(k,1,index_det_save(i))
+    enddo
+    do k=1,N_int2
+      psi_det_save(k,1,i) = det_8(k)
+    enddo
+    do k=1,N_int
+      det_bk(k) = psidet(k,2,index_det_save(i))
+    enddo
+    do k=1,N_int2
+      psi_det_save(k,2,i) = det_8(k)
+    enddo
+  enddo
+  call ezfio_set_determinants_psi_det(psi_det_save)
+  deallocate (psi_det_save)
+
+  progress_bar(1) = 7
+  progress_value = dble(progress_bar(1))
+  allocate (psi_coef_save(ndetsave,nstates))
+  double precision :: accu_norm(nstates)
+  accu_norm = 0.d0
+  do k=1,nstates
+    do i=1,ndetsave
+      accu_norm(k) = accu_norm(k) + psicoef(index_det_save(i),k) * psicoef(index_det_save(i),k)
+      psi_coef_save(i,k) = psicoef(index_det_save(i),k)
+    enddo
+  enddo
+  do k = 1, nstates
+   accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
+  enddo
+  do k=1,nstates
+    do i=1,ndetsave
+      psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
+    enddo
+  enddo
+
+  call ezfio_set_determinants_psi_coef(psi_coef_save)
+  call write_int(output_determinants,ndet,'Saved determinants')
+  call stop_progress
+  deallocate (psi_coef_save)
+end
+
+

src/Determinants/occ_pattern.irp.f

@@ -292,7 +292,7 @@ subroutine make_s2_eigenfunction
     endif
     call occ_pattern_to_dets(psi_occ_pattern(1,1,i),d,s,elec_alpha_num,N_int)
     do j=1,s
-      if (.not. is_in_wavefunction( d(1,1,j), N_int, N_det)) then
+      if (.not. is_in_wavefunction(d(1,1,j), N_int) ) then
         N_det_new += 1
         do k=1,N_int
           det_buffer(k,1,N_det_new) = d(k,1,j)

src/Determinants/slater_rules.irp.f

@@ -488,6 +488,141 @@ end
 
 
 
+subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Returns <i|H|j> where i and j are determinants
+  END_DOC
+  integer, intent(in)            :: Nint
+  integer(bit_kind), intent(in)  :: key_i(Nint,2), key_j(Nint,2)
+  double precision, intent(out)  :: hij, phase
+
+  integer,intent(out)            :: exc(0:2,2,2)
+  integer,intent(out)            :: degree
+  double precision               :: get_mo_bielec_integral
+  integer                        :: m,n,p,q
+  integer                        :: i,j,k
+  integer                        :: occ(Nint*bit_kind_size,2)
+  double precision               :: diag_H_mat_elem
+  integer                        :: n_occ_alpha, n_occ_beta
+  logical                        :: has_mipi(Nint*bit_kind_size)
+  double precision               :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
+  PROVIDE mo_bielec_integrals_in_map mo_integrals_map
+
+  ASSERT (Nint > 0)
+  ASSERT (Nint == N_int)
+  ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num)
+  ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num)
+  ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
+  ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
+
+  hij = 0.d0
+  !DEC$ FORCEINLINE
+  call get_excitation_degree(key_i,key_j,degree,Nint)
+  select case (degree)
+    case (2)
+      call get_double_excitation(key_i,key_j,exc,phase,Nint)
+      if (exc(0,1,1) == 1) then
+        ! Mono alpha, mono beta
+        hij = phase*get_mo_bielec_integral(                          &
+            exc(1,1,1),                                              &
+            exc(1,1,2),                                              &
+            exc(1,2,1),                                              &
+            exc(1,2,2) ,mo_integrals_map)
+      else if (exc(0,1,1) == 2) then
+        ! Double alpha
+        hij = phase*(get_mo_bielec_integral(                         &
+            exc(1,1,1),                                              &
+            exc(2,1,1),                                              &
+            exc(1,2,1),                                              &
+            exc(2,2,1) ,mo_integrals_map) -                          &
+            get_mo_bielec_integral(                                  &
+            exc(1,1,1),                                              &
+            exc(2,1,1),                                              &
+            exc(2,2,1),                                              &
+            exc(1,2,1) ,mo_integrals_map) )
+      else if (exc(0,1,2) == 2) then
+        ! Double beta
+        hij = phase*(get_mo_bielec_integral(                         &
+            exc(1,1,2),                                              &
+            exc(2,1,2),                                              &
+            exc(1,2,2),                                              &
+            exc(2,2,2) ,mo_integrals_map) -                          &
+            get_mo_bielec_integral(                                  &
+            exc(1,1,2),                                              &
+            exc(2,1,2),                                              &
+            exc(2,2,2),                                              &
+            exc(1,2,2) ,mo_integrals_map) )
+      endif
+    case (1)
+      call get_mono_excitation(key_i,key_j,exc,phase,Nint)
+      call bitstring_to_list(key_i(1,1), occ(1,1), n_occ_alpha, Nint)
+      call bitstring_to_list(key_i(1,2), occ(1,2), n_occ_beta, Nint)
+      has_mipi = .False.
+      if (exc(0,1,1) == 1) then
+        ! Mono alpha
+        m = exc(1,1,1)
+        p = exc(1,2,1)
+        do k = 1, elec_alpha_num
+          i = occ(k,1)
+          if (.not.has_mipi(i)) then
+            mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
+            miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
+            has_mipi(i) = .True.
+          endif
+        enddo
+        do k = 1, elec_beta_num
+          i = occ(k,2)
+          if (.not.has_mipi(i)) then
+            mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
+            has_mipi(i) = .True.
+          endif
+        enddo
+
+        do k = 1, elec_alpha_num
+          hij = hij + mipi(occ(k,1)) - miip(occ(k,1))
+        enddo
+        do k = 1, elec_beta_num
+          hij = hij + mipi(occ(k,2))
+        enddo
+
+      else
+        ! Mono beta
+        m = exc(1,1,2)
+        p = exc(1,2,2)
+        do k = 1, elec_beta_num
+          i = occ(k,2)
+          if (.not.has_mipi(i)) then
+            mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
+            miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
+            has_mipi(i) = .True.
+          endif
+        enddo
+        do k = 1, elec_alpha_num
+          i = occ(k,1)
+          if (.not.has_mipi(i)) then
+            mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
+            has_mipi(i) = .True.
+          endif
+        enddo
+
+        do k = 1, elec_alpha_num
+          hij = hij + mipi(occ(k,1))
+        enddo
+        do k = 1, elec_beta_num
+          hij = hij + mipi(occ(k,2)) - miip(occ(k,2))
+        enddo
+
+      endif
+      hij = phase*(hij + mo_mono_elec_integral(m,p))
+
+    case (0)
+      hij = diag_H_mat_elem(key_i,Nint)
+  end select
+end
+
+
 
 subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
   use bitmasks
@@ -825,7 +960,7 @@ subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
   integer, intent(out)           :: degree(sze)
   integer, intent(out)           :: idx(0:sze)
   
-  integer                        :: i,l
+  integer                        :: i,l,d
   
   ASSERT (Nint > 0)
   ASSERT (sze > 0)
@@ -835,9 +970,12 @@ subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
     
     !DIR$ LOOP COUNT (1000)
     do i=1,sze
-      degree(l) = ishft(popcnt(xor( key1(1,1,i), key2(1,1))) +       &
+      d = popcnt(xor( key1(1,1,i), key2(1,1))) +       &
-          popcnt(xor( key1(1,2,i), key2(1,2))),-1)
+          popcnt(xor( key1(1,2,i), key2(1,2)))
-      if (degree(l) < 3) then
+      if (d > 4) then
+        cycle
+      else
+        degree(l) = ishft(d,-1)
         idx(l) = i
         l = l+1
       endif
@@ -847,13 +985,16 @@ subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
     
     !DIR$ LOOP COUNT (1000)
     do i=1,sze
-      degree(l) = ishft(popcnt(xor( key1(1,1,i), key2(1,1))) +       &
+      d = 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))),-1)
+          popcnt(xor( key1(2,2,i), key2(2,2)))
-      if (degree(l) < 3) then
+      if (d > 4) then
-        idx(l) = i
+        cycle
-        l = l+1
+      else
+        degree(l) = ishft(d,-1)
+        idx(l)    = i
+        l         = l+1
       endif
     enddo
     
@@ -861,15 +1002,18 @@ subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
     
     !DIR$ LOOP COUNT (1000)
     do i=1,sze
-      degree(l) = ishft( popcnt(xor( key1(1,1,i), key2(1,1))) +      &
+      d = 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))),-1)
+          popcnt(xor( key1(3,2,i), key2(3,2)))
-      if (degree(l) < 3) then
+      if (d > 4) then
-        idx(l) = i
+        cycle
-        l = l+1
+      else
+        degree(l) = ishft(d,-1)
+        idx(l)    = i
+        l         = l+1
       endif
     enddo
     
@@ -877,16 +1021,18 @@ subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
     
     !DIR$ LOOP COUNT (1000)
     do i=1,sze
-      degree(l) = 0
+      d = 0
       !DEC$ LOOP COUNT MIN(4)
       do l=1,Nint
-        degree(l) = degree(l)+ popcnt(xor( key1(l,1,i), key2(l,1))) +&
+        d = d + popcnt(xor( key1(l,1,i), key2(l,1)))                 &
-            popcnt(xor( key1(l,2,i), key2(l,2)))
+              + popcnt(xor( key1(l,2,i), key2(l,2)))
       enddo
-      degree(l) = ishft(degree(l),-1)
+      if (d > 4) then
-      if (degree(l) < 3) then
+        cycle
-        idx(l) = i
+      else
-        l = l+1
+        degree(l) = ishft(d,-1)
+        idx(l)    = i
+        l         = l+1
       endif
     enddo
     
@@ -1095,13 +1241,9 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
   !$OMP PARALLEL DEFAULT(NONE)                                       &
       !$OMP PRIVATE(i,hij,j,k,idx,jj,vt)                             &
       !$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,davidson_threshold)
-  !$OMP DO SCHEDULE(static)
-  do i=1,n
-    v_0(i) = H_jj(i) * u_0(i)
-  enddo
-  !$OMP END DO
   allocate(idx(0:n), vt(n))
   Vt = 0.d0
+  v_0 = 0.d0
   !$OMP DO SCHEDULE(guided)
   do i=1,n
     idx(0) = i
@@ -1123,6 +1265,9 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
   !$OMP END CRITICAL
   deallocate(idx,vt)
   !$OMP END PARALLEL
+  do i=1,n
+   v_0(i) += H_jj(i) * u_0(i)
+  enddo
 end
 
 

src/Determinants/spindeterminants.irp.f

@@ -151,9 +151,9 @@ integer function get_index_in_psi_det_alpha_unique(key,Nint)
   integer                        :: i, ibegin, iend, istep, l
   integer*8                      :: det_ref, det_search
   integer*8, external            :: spin_det_search_key
-  logical                        :: is_in_wavefunction
+  logical                        :: in_wavefunction
 
-  is_in_wavefunction = .False.
+  in_wavefunction = .False.
   get_index_in_psi_det_alpha_unique = 0
   ibegin = 1
   iend   = N_det_alpha_unique + 1
@@ -198,15 +198,15 @@ integer function get_index_in_psi_det_alpha_unique(key,Nint)
     if (key(1) /= psi_det_alpha_unique(1,i)) then
       continue
     else
-      is_in_wavefunction = .True.
+      in_wavefunction = .True.
       !DIR$ IVDEP
       !DIR$ LOOP COUNT MIN(3)
       do l=2,Nint
         if (key(l) /= psi_det_alpha_unique(l,i)) then
-          is_in_wavefunction = .False.
+          in_wavefunction = .False.
         endif
       enddo
-      if (is_in_wavefunction) then
+      if (in_wavefunction) then
         get_index_in_psi_det_alpha_unique = i
         return
       endif
@@ -233,9 +233,9 @@ integer function get_index_in_psi_det_beta_unique(key,Nint)
   integer                        :: i, ibegin, iend, istep, l
   integer*8                      :: det_ref, det_search
   integer*8, external            :: spin_det_search_key
-  logical                        :: is_in_wavefunction
+  logical                        :: in_wavefunction
 
-  is_in_wavefunction = .False.
+  in_wavefunction = .False.
   get_index_in_psi_det_beta_unique = 0
   ibegin = 1
   iend   = N_det_beta_unique + 1
@@ -279,15 +279,15 @@ integer function get_index_in_psi_det_beta_unique(key,Nint)
     if (key(1) /= psi_det_beta_unique(1,i)) then
       continue
     else
-      is_in_wavefunction = .True.
+      in_wavefunction = .True.
       !DIR$ IVDEP
       !DIR$ LOOP COUNT MIN(3)
       do l=2,Nint
         if (key(l) /= psi_det_beta_unique(l,i)) then
-          is_in_wavefunction = .False.
+          in_wavefunction = .False.
         endif
       enddo
-      if (is_in_wavefunction) then
+      if (in_wavefunction) then
         get_index_in_psi_det_beta_unique = i
         return
       endif
@@ -344,9 +344,9 @@ subroutine write_spindeterminants
   call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique)
   deallocate(tmpdet)
   
-  call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_svd_matrix_values)
+  call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values)
-  call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_svd_matrix_rows)
+  call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows)
-  call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_svd_matrix_columns)
+  call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns)
   
 end
 
@@ -357,19 +357,19 @@ end
 !                                                                              !
 !==============================================================================!
 
-BEGIN_PROVIDER  [ double precision, psi_svd_matrix_values, (N_det,N_states) ]
+BEGIN_PROVIDER  [ double precision, psi_bilinear_matrix_values, (N_det,N_states) ]
-&BEGIN_PROVIDER [ integer, psi_svd_matrix_rows, (N_det) ]
+&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_rows, (N_det) ]
-&BEGIN_PROVIDER [ integer, psi_svd_matrix_columns, (N_det) ]
+&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns, (N_det) ]
   use bitmasks
   implicit none
   BEGIN_DOC
-! Matrix of wf coefficients. Outer product of alpha and beta determinants
+! Sparse coefficient matrix if the wave function is expressed in a bilinear form :
+!  D_a^t C D_b
   END_DOC
   integer                        :: i,j,k, l
   integer(bit_kind)               :: tmp_det(N_int,2)
   integer                        :: idx
   integer, external              :: get_index_in_psi_det_sorted_bit
-  logical, external              :: is_in_wavefunction
 
 
   PROVIDE psi_coef_sorted_bit
@@ -383,47 +383,48 @@ BEGIN_PROVIDER  [ double precision, psi_svd_matrix_values, (N_det,N_states) ]
     j = get_index_in_psi_det_beta_unique (psi_det(1,2,k),N_int)
 
     do l=1,N_states
-      psi_svd_matrix_values(k,l) = psi_coef(k,l)
+      psi_bilinear_matrix_values(k,l) = psi_coef(k,l)
     enddo
-    psi_svd_matrix_rows(k) = i
+    psi_bilinear_matrix_rows(k) = i
-    psi_svd_matrix_columns(k) = j
+    psi_bilinear_matrix_columns(k) = j
     to_sort(k) = N_det_alpha_unique * (j-1) + i
     iorder(k) = k
   enddo
   call isort(to_sort, iorder, N_det)
-  call iset_order(psi_svd_matrix_rows,iorder,N_det)
+  call iset_order(psi_bilinear_matrix_rows,iorder,N_det)
-  call iset_order(psi_svd_matrix_columns,iorder,N_det)
+  call iset_order(psi_bilinear_matrix_columns,iorder,N_det)
-  call dset_order(psi_svd_matrix_values,iorder,N_det)
+  call dset_order(psi_bilinear_matrix_values,iorder,N_det)
   deallocate(iorder,to_sort)
 END_PROVIDER
 
-BEGIN_PROVIDER [ double precision, psi_svd_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ]
+BEGIN_PROVIDER [ double precision, psi_bilinear_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ]
   implicit none
   BEGIN_DOC
-! Matrix of wf coefficients. Outer product of alpha and beta determinants
+! Coefficient matrix if the wave function is expressed in a bilinear form :
+!  D_a^t C D_b
   END_DOC
   integer :: i,j,k,istate
-  psi_svd_matrix = 0.d0
+  psi_bilinear_matrix = 0.d0
   do k=1,N_det
-    i = psi_svd_matrix_rows(k)
+    i = psi_bilinear_matrix_rows(k)
-    j = psi_svd_matrix_columns(k)
+    j = psi_bilinear_matrix_columns(k)
     do istate=1,N_states
-      psi_svd_matrix(i,j,istate) = psi_svd_matrix_values(k,istate)
+      psi_bilinear_matrix(i,j,istate) = psi_bilinear_matrix_values(k,istate)
     enddo
   enddo
 END_PROVIDER
 
-subroutine create_wf_of_psi_svd_matrix
+subroutine create_wf_of_psi_bilinear_matrix
   use bitmasks
   implicit none
   BEGIN_DOC
-! Matrix of wf coefficients. Outer product of alpha and beta determinants
+! Generate a wave function containing all possible products 
+! of alpha and beta determinants
   END_DOC
   integer                        :: i,j,k
   integer(bit_kind)              :: tmp_det(N_int,2)
   integer                        :: idx
   integer, external              :: get_index_in_psi_det_sorted_bit
-  logical, external              :: is_in_wavefunction
   double precision               :: norm(N_states)
 
   call generate_all_alpha_beta_det_products
@@ -439,8 +440,8 @@ subroutine create_wf_of_psi_svd_matrix
       idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
       if (idx > 0) then
         do k=1,N_states
-          psi_coef_sorted_bit(idx,k) = psi_svd_matrix(i,j,k) 
+          psi_coef_sorted_bit(idx,k) = psi_bilinear_matrix(i,j,k) 
-          norm(k) += psi_svd_matrix(i,j,k)
+          norm(k) += psi_bilinear_matrix(i,j,k)
         enddo
       endif
     enddo
@@ -494,7 +495,7 @@ subroutine generate_all_alpha_beta_det_products
         tmp_det(k,1,l) = psi_det_alpha_unique(k,i)
         tmp_det(k,2,l) = psi_det_beta_unique (k,j)
       enddo
-      if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int,N_det)) then
+      if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int)) then
         l = l+1
       endif
     enddo
@@ -508,51 +509,4 @@ subroutine generate_all_alpha_beta_det_products
   SOFT_TOUCH psi_det psi_coef N_det
 end
 
- BEGIN_PROVIDER [ double precision, psi_svd_alpha, (N_det_alpha_unique,N_det_alpha_unique,N_states) ]
-&BEGIN_PROVIDER [ double precision, psi_svd_beta , (N_det_beta_unique,N_det_beta_unique,N_states) ]
-&BEGIN_PROVIDER [ double precision, psi_svd_coefs, (N_det_beta_unique,N_states) ]
-  implicit none
-  BEGIN_DOC
-  ! SVD wave function
-  END_DOC
-
-  integer                        :: lwork, info, istate
-  double precision, allocatable  :: work(:), tmp(:,:), copy(:,:)
-  allocate (work(1),tmp(N_det_beta_unique,N_det_beta_unique),    &
-      copy(size(psi_svd_matrix,1),size(psi_svd_matrix,2)))
-
-  do istate = 1,N_states
-    copy(:,:) = psi_svd_matrix(:,:,istate)
-    lwork=-1
-    call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique,      &
-        copy, size(copy,1),                                          &
-        psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate),          &
-        size(psi_svd_alpha,1),                                       &
-        tmp, size(psi_svd_beta,2),                                   &
-        work, lwork, info)
-    lwork = work(1)
-    deallocate(work)
-    allocate(work(lwork))
-    call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique,      &
-        copy, size(copy,1),                                          &
-        psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate),          &
-        size(psi_svd_alpha,1),                                       &
-        tmp, size(psi_svd_beta,2),                                   &
-        work, lwork, info)
-    deallocate(work)
-    if (info /= 0) then
-      print *,  irp_here//': error in det SVD'
-      stop 1
-    endif
-    integer                        :: i,j
-    do j=1,N_det_beta_unique
-      do i=1,N_det_beta_unique
-        psi_svd_beta(i,j,istate) = tmp(j,i)
-      enddo
-    enddo
-    deallocate(tmp,copy)
-  enddo
-
-END_PROVIDER
-
 

src/Ezfio_files/README.rst

@@ -0,0 +1,172 @@
+==================
+Ezfio_files Module
+==================
+
+This modules essentially contains the name of the EZFIO directory in the
+``ezfio_filename`` variable. This is read as the first argument of the
+command-line, or as the ``QP_INPUT`` environment variable.
+Documentation
+=============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+`ezfio_filename <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/ezfio.irp.f#L1>`_
+  Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment
+  variable if it is set, or as the 1st argument of the command line.
+
+
+`getunitandopen <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/get_unit_and_open.irp.f#L1>`_
+  :f:
+  file name
+  .br
+  :mode:
+  'R' : READ, UNFORMATTED
+  'W' : WRITE, UNFORMATTED
+  'r' : READ, FORMATTED
+  'w' : WRITE, FORMATTED
+  'a' : APPEND, FORMATTED
+  'x' : READ/WRITE, FORMATTED
+  .br
+
+
+`output_ao_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L1>`_
+  Output file for AO_Basis
+
+
+`output_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L21>`_
+  Output file for Bitmask
+
+
+`output_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
+  Output file for CAS_SD
+
+
+`output_cis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
+  Output file for CIS
+
+
+`output_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
+  Output file for CISD
+
+
+`output_cisd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
+  Output file for CISD_selected
+
+
+`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
+  Initial CPU and wall times when printing in the output files
+
+
+`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
+  Output file for Determinants
+
+
+`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
+  Output file for Electrons
+
+
+`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
+  Output file for Ezfio_files
+
+
+`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
+  Output file for Full_CI
+
+
+`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
+  Output file for Generators_CAS
+
+
+`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
+  Output file for Generators_full
+
+
+`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
+  Output file for Hartree_Fock
+
+
+`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
+  Output file for Integrals_Bielec
+
+
+`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
+  Output file for Integrals_Monoelec
+
+
+`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
+  Output file for MO_Basis
+
+
+`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
+  Output file for MOGuess
+
+
+`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
+  Output file for MRCC_CASSD
+
+
+`output_mrcc_utils_new <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
+  Output file for MRCC_Utils_new
+
+
+`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
+  Output file for Nuclei
+
+
+`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
+  Output file for Perturbation
+
+
+`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
+  Output file for Properties
+
+
+`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
+  Output file for Pseudo
+
+
+`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
+  Output file for Psiref_CAS
+
+
+`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_
+  Output file for Psiref_Utils
+
+
+`output_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L501>`_
+  Output file for QmcChem
+
+
+`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L521>`_
+  Output file for Selectors_full
+
+
+`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L541>`_
+  Output file for SingleRefMethod
+
+
+`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L561>`_
+  Output file for Utils
+
+
+`output_wall_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L1>`_
+  Initial CPU and wall times when printing in the output files
+
+
+`write_bool <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L88>`_
+  Write an logical value in output
+
+
+`write_double <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L58>`_
+  Write a double precision value in output
+
+
+`write_int <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L73>`_
+  Write an integer value in output
+
+
+`write_time <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L42>`_
+  Write a time stamp in the output for chronological reconstruction
+
+