Merge pull request #2 from scemama/master

MRCC utils

config/ifort.cfg

@@ -31,14 +31,14 @@ OPENMP  : 1          ; Append OpenMP flags
 # -ftz                       : Flushes denormal results to zero
 #
 [OPT]
-FCFLAGS  : -xHost -O2 -ip -opt-prefetch -ftz
+FCFLAGS  : -xSSE4.2 -O2 -ip -opt-prefetch -ftz -g
 
 # Profiling flags
 #################
 #
 [PROFILE]
 FC       : -p -g
-FCFLAGS  : -xHost -O2 -ip -opt-prefetch -ftz
+FCFLAGS  : -xSSE4.2 -O2 -ip -opt-prefetch -ftz
 
 # Debugging flags
 #################

configure

@@ -17,9 +17,11 @@ Options:
                   who contains a binary, than you can compile then
                   individualy if you want
 
-Example:
+Examples:
 
     ./configure config/gfortran.cfg --production
+    ./configure config/ifort.cfg    --development
+
 
 """
 
@@ -133,7 +135,7 @@ for m in ["ocaml", "m4", "curl", "zlib", "path", "irpf90", "docopt",
     exec ("d_info['{0}']={0}".format(m))
 
 
-def find_path(bin_, l_installed):
+def find_path(bin_, l_installed, var_for_qp_root=False):
     """Use the global variable
     * l_installed
     * d_info
@@ -143,6 +145,10 @@ def find_path(bin_, l_installed):
         locate = l_installed[bin_]
     except KeyError:
         locate = d_info[bin_].default_path
+
+    if var_for_qp_root:
+        locate = locate.replace(QP_ROOT, "${QP_ROOT}")
+
     return locate
 
 
@@ -158,7 +164,8 @@ def check_output(*popenargs, **kwargs):
     >>> check_output(['/usr/bin/python', '--version'])
     Python 2.6.2
     """
-    process = subprocess.Popen(stdout=subprocess.PIPE,stderr=subprocess.PIPE, *popenargs, **kwargs)
+    process = subprocess.Popen(stdout=subprocess.PIPE,
+                               stderr=subprocess.PIPE, *popenargs, **kwargs)
     output, unused_err = process.communicate()
     retcode = process.poll()
     if retcode:
@@ -277,7 +284,8 @@ def installation(l_install_descendant):
     def create_rule_ninja():
 
         l_rules = [
-            "rule download", "  command = wget --no-check-certificate ${url} -O ${out} -o /dev/null",
+            "rule download",
+            "  command = wget --no-check-certificate ${url} -O ${out} -o /dev/null",
             "  description = Downloading ${descr}", ""
         ]
 
@@ -409,10 +417,8 @@ def create_ninja_and_rc(l_installed):
 
 """
 
-    d_print = {
+    d_print = {"qp_root": "Creating quantum_package.rc...",
-        "qp_root": "Creating quantum_package.rc...",
+               "build": "Creating build.ninja..."}
-        "build": "Creating build.ninja..."
-    }
 
     length = max(map(len, d_print.values()))
 
@@ -429,16 +435,21 @@ def create_ninja_and_rc(l_installed):
             if os.path.isdir(path):
                 l_python.append(path)
 
+    path_ezfio = find_path('ezfio', l_installed, var_for_qp_root=True)
+    path_irpf90 = find_path("irpf90", l_installed, var_for_qp_root=True)
+    path_ninja = find_path("ninja", l_installed, var_for_qp_root=True)
+
     l_rc = [
         'export QP_ROOT={0}'.format(QP_ROOT),
-        'export QP_EZFIO={0}'.format(find_path('ezfio', l_installed)),
+        'export QP_EZFIO={0}'.format(path_ezfio),
-        'export IRPF90={0}'.format(find_path("irpf90", l_installed)),
+        'export IRPF90={0}'.format(path_irpf90),
-        'export NINJA={0}'.format(find_path("ninja", l_installed)),
+        'export NINJA={0}'.format(path_ninja),
         'export QP_PYTHON={0}'.format(":".join(l_python)), "",
         'export PYTHONPATH="${QP_PYTHON}":"${PYTHONPATH}"',
         'export PATH="${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml:"${PATH}"',
         'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"',
-        'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', ""
+        'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', "",
+        'source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh', "",
         'source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true',
         ""
     ]
@@ -449,30 +460,33 @@ def create_ninja_and_rc(l_installed):
 
     print "[  OK  ] ({0})".format(path)
 
-    print str_info("build"),
-
     command = ['bash', '-c', 'source {0} && env'.format(path)]
-
     proc = subprocess.Popen(command, stdout=subprocess.PIPE)
-
     for line in proc.stdout:
         (key, _, value) = line.partition("=")
         os.environ[key] = value.strip()
 
+    print str_info("build"),
+
     qp_create_ninja = os.path.join(QP_ROOT, "scripts", "compilation",
                                    "qp_create_ninja.py")
 
     l = [qp_create_ninja, "create"] + sys.argv[1:]
+
     try:
-        subprocess.check_call(" ".join(l), shell=True)
+        with open('/dev/null', 'w') as dnull:
+            subprocess.check_call(" ".join(l), shell=True,stderr=dnull)
     except:
-        raise
+        print "[ FAIL ]"
+        print "Check the valididy of the config file provided ({0})".format(sys.argv[1])
+        print "Exit..."
+        sys.exit(1)
+
     else:
         print "[  OK  ]"
 
 
 def recommendation():
-    print "Last Step:"
     path = join(QP_ROOT, "quantum_package.rc")
     print "Now :"
     print "   source {0}".format(path)

ocaml/.gitignore

@@ -38,12 +38,12 @@ qp_print
 qp_run
 qp_set_ddci
 qp_set_mo_class
-Input_integrals_bielec.ml
-Input_pseudo.ml
-Input_perturbation.ml
-Input_properties.ml
 Input_determinants.ml
 Input_hartree_fock.ml
+Input_integrals_bielec.ml
+Input_perturbation.ml
+Input_properties.ml
+Input_pseudo.ml
 qp_edit.ml
 qp_edit
 qp_edit.native

ocaml/Makefile

@@ -18,7 +18,7 @@ MLIFILES=$(wildcard *.mli)
 ALL_TESTS=$(patsubst %.ml,%.byte,$(wildcard test_*.ml))
 ALL_EXE=$(patsubst %.ml,%.native,$(wildcard qp_*.ml)) qp_edit.native
 
-.PHONY: executables default
+.PHONY: executables default remake_executables
 
 
 default: $(ALL_TESTS) $(ALL_EXE) .gitignore
@@ -34,7 +34,7 @@ default: $(ALL_TESTS) $(ALL_EXE) .gitignore
 
 executables: $(QP_ROOT)/data/executables
 
-$(QP_ROOT)/data/executables:
+$(QP_ROOT)/data/executables: remake_executables
 	$(QP_ROOT)/scripts/module/create_executables_list.sh
 
 external_libs:

plugins/CAS_SD/.gitignore

@@ -1,32 +1,30 @@
-# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py 
+# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-IRPF90_temp
+.ninja_deps
+.ninja_log
+AO_Basis
+Bitmask
+Determinants
+Electrons
+Ezfio_files
+Generators_CAS
+Hartree_Fock
 IRPF90_man
-irpf90_entities
+IRPF90_temp
-tags
+Integrals_Bielec
-irpf90.make
+Integrals_Monoelec
+MOGuess
+MO_Basis
 Makefile
 Makefile.depend
-build.ninja
-.ninja_log
-.ninja_deps
-ezfio_interface.irp.f
-Ezfio_files
-Perturbation
-Determinants
-Utils
-Integrals_Monoelec
-MO_Basis
-Selectors_full
-Integrals_Bielec
-Pseudo
-Bitmask
-Generators_CAS
-AO_Basis
-Electrons
-MOGuess
 Nuclei
-Hartree_Fock
+Perturbation
 Properties
-cas_sd_selected_no_skip
+Pseudo
+Selectors_full
+Utils
 cas_sd
 cas_sd_selected
+ezfio_interface.irp.f
+irpf90.make
+irpf90_entities
+tags

plugins/CAS_SD/README.rst

@@ -13,11 +13,11 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. by the `update_README.py` script.
 
-`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/cas_sd_selected_no_skip.irp.f#L1>`_
+`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/cas_sd_selected.irp.f#L1>`_
   Undocumented
 
 
-`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L406>`_
+`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L408>`_
   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#L263>`_
+`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L264>`_
   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#L2578>`_
+`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2586>`_
   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#L2094>`_
+`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2100>`_
   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#L2397>`_
+`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L2404>`_
   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#L1848>`_
+`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1854>`_
   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#L1330>`_
+`h_apply_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1334>`_
   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#L1653>`_
+`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_22#L1658>`_
   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#L1112>`_
+`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>`_
   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#L594>`_
+`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>`_
   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#L917>`_
+`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>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.

plugins/Casino/.gitignore

@@ -0,0 +1,23 @@
+# Automatically created by /home/razoa/quantum_package/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
+Ezfio_files
+Determinants
+Integrals_Monoelec
+MO_Basis
+Utils
+Pseudo
+Bitmask
+AO_Basis
+Electrons
+Nuclei
+Integrals_Bielec
+save_for_casino

plugins/Casino/NEEDED_CHILDREN_MODULES

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

plugins/Casino/README.rst

@@ -0,0 +1,27 @@
+======
+Casino
+======
+
+Documentation
+=============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+`prog_save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Casino/save_for_casino.irp.f#L266>`_
+  Undocumented
+
+
+`save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Casino/save_for_casino.irp.f#L1>`_
+  Undocumented
+
+Needed Modules
+==============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+.. image:: tree_dependency.png
+
+* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
+

plugins/DDCI_selected/ddci.irp.f

@@ -1,4 +1,4 @@
-program full_ci
+program ddci
   implicit none
   integer                        :: i,k
 

plugins/Full_CI/.gitignore

@@ -1,33 +1,32 @@
-# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py 
+# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-IRPF90_temp
+.ninja_deps
+.ninja_log
+AO_Basis
+Bitmask
+Determinants
+Electrons
+Ezfio_files
+Generators_full
+Hartree_Fock
 IRPF90_man
-irpf90_entities
+IRPF90_temp
-tags
+Integrals_Bielec
-irpf90.make
+Integrals_Monoelec
+MOGuess
+MO_Basis
 Makefile
 Makefile.depend
-build.ninja
-.ninja_log
-.ninja_deps
-ezfio_interface.irp.f
-Ezfio_files
-Perturbation
-Determinants
-Utils
-Integrals_Monoelec
-MO_Basis
-Selectors_full
-Integrals_Bielec
-Pseudo
-Generators_full
-Bitmask
-AO_Basis
-Electrons
-MOGuess
 Nuclei
-Hartree_Fock
+Perturbation
 Properties
-var_pt2_ratio
+Pseudo
-target_pt2
+Selectors_full
+Utils
+ezfio_interface.irp.f
 full_ci
 full_ci_no_skip
+irpf90.make
+irpf90_entities
+tags
+target_pt2
+var_pt2_ratio

plugins/Full_CI/README.rst

@@ -14,7 +14,7 @@ Documentation
   Undocumented
 
 
-`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L519>`_
+`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#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.
 
@@ -25,126 +25,126 @@ Documentation
   Assume N_int is already provided.
 
 
-`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2712>`_
+`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2720>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2192>`_
+`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2198>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2515>`_
+`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2522>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L324>`_
+`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L325>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1974>`_
+`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1980>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1456>`_
+`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1460>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1779>`_
+`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1784>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1249>`_
+`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1253>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L765>`_
+`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L767>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1068>`_
+`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1071>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4210>`_
+`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4222>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3724>`_
+`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3734>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4027>`_
+`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4038>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5665>`_
+`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5681>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5181>`_
+`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5195>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5484>`_
+`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5499>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3478>`_
+`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3488>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2958>`_
+`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2966>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3281>`_
+`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3290>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4935>`_
+`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4949>`_
   Calls H_apply on the HF determinant and selects all connected single and double
   excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
 
 
-`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4417>`_
+`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4429>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4740>`_
+`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4753>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.

plugins/Hartree_Fock/.gitignore

@@ -1,25 +1,24 @@
-# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py 
+# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-IRPF90_temp
+.ninja_deps
+.ninja_log
+AO_Basis
+Bitmask
+Electrons
+Ezfio_files
+Huckel_guess
 IRPF90_man
-irpf90_entities
+IRPF90_temp
-tags
+Integrals_Bielec
-irpf90.make
+Integrals_Monoelec
+MOGuess
+MO_Basis
 Makefile
 Makefile.depend
-build.ninja
-.ninja_log
-.ninja_deps
-ezfio_interface.irp.f
-Ezfio_files
-Integrals_Monoelec
-MO_Basis
-Integrals_Bielec
-Pseudo
-Bitmask
-AO_Basis
-Electrons
-MOGuess
 Nuclei
-Utils
+Pseudo
 SCF
-Huckel_guess
+Utils
+ezfio_interface.irp.f
+irpf90.make
+irpf90_entities
+tags

plugins/MRCC/H_apply.irp.f

@@ -1,28 +0,0 @@
-use bitmasks
-BEGIN_SHELL [ /usr/bin/env python ]
-from generate_h_apply import *
-
-s = H_apply("mrcc")
-s.data["parameters"] = ", delta_ij_, delta_ii_,Ndet_cas, Ndet_non_cas"
-s.data["declarations"] += """
-    integer, intent(in) :: Ndet_cas,Ndet_non_cas
-    double precision, intent(in) :: delta_ij_(Ndet_cas,Ndet_non_cas,*)
-    double precision, intent(in) :: delta_ii_(Ndet_cas,*)
-"""
-s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Ndet_cas,Ndet_non_cas,i_generator,key_idx,keys_out,N_int,iproc)"
-s.data["params_post"] += ", delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas"
-s.data["params_main"] += "delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas"
-s.data["decls_main"] += """
-    integer, intent(in) :: Ndet_cas,Ndet_non_cas
-    double precision, intent(in) :: delta_ij_(Ndet_cas,Ndet_non_cas,*)
-    double precision, intent(in) :: delta_ii_(Ndet_cas,*)
-"""
-s.data["finalization"] = ""
-s.data["copy_buffer"] = ""
-s.data["generate_psi_guess"] = ""
-s.data["size_max"] = "3072"
-print s
-
-
-END_SHELL
-

plugins/MRCC/NEEDED_CHILDREN_MODULES

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

plugins/MRCC/mrcc.irp.f

@@ -1,67 +0,0 @@
-program mrcc
-  implicit none
-  read_wf = .True.
-  TOUCH read_wf
-  call run
-  call run_mrcc
-!  call run_mrcc_test
-end
-
-subroutine run
-  implicit none
-
-  integer :: i,j
-  print *,  'CAS'
-  print *,  '==='
-  do i=1,N_det_cas
-    print *,  psi_cas_coef(i,:)
-    call debug_det(psi_cas(1,1,i),N_int)
-  enddo
-
-!  print *,  'SD'
-!  print *,  '=='
-!  do i=1,N_det_non_cas
-!    print *,  psi_non_cas_coef(i,:)
-!    call debug_det(psi_non_cas(1,1,i),N_int)
-!  enddo
-  call write_double(6,ci_energy(1),"Initial CI energy")
-end
-subroutine run_mrcc_test
-  implicit none
-  integer :: i,j
-  double precision :: pt2
-  pt2 = 0.d0
-  do j=1,N_det
-   do i=1,N_det
-     pt2 += psi_coef(i,1)*psi_coef(j,1) * delta_ij(i,j,1)
-   enddo
-  enddo
-  print *,  ci_energy(1)
-  print *,  ci_energy(1)+pt2
-end
-subroutine run_mrcc
-  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-10)
-    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)
-  enddo
-  call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
-  call ezfio_set_mrcc_energy(ci_energy_dressed(1))
-!  call save_wavefunction
-
-end

plugins/MRCC/mrcc_utils.irp.f

@@ -1,171 +0,0 @@
- 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
-
-do i=1,N_det_non_cas
-   call i_h_psi(psi_non_cas(1,1,i), psi_cas, psi_cas_coef, N_int, N_det_cas, &
-     size(psi_cas_coef,1), n_states, ihpsi)
-   call i_h_j(psi_non_cas(1,1,i),psi_non_cas(1,1,i),N_int,hii)
-   do k=1,N_states
-   lambda_pert(k,i) = 1.d0 / (psi_cas_energy_diagonalized(k)-hii)
-    if (dabs(ihpsi(k)).le.1.d-3) then
-      lambda_mrcc(k,i) = lambda_pert(k,i)
-    else
-      lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k)
-    endif
-   enddo
- enddo
-
-END_PROVIDER
-
-
-
-
-!BEGIN_PROVIDER [ double precision, delta_ij_non_cas, (N_det_non_cas, N_det_non_cas,N_states) ]
-!implicit none
-!BEGIN_DOC
-!! Dressing matrix in SD basis
-!END_DOC
-!delta_ij_non_cas = 0.d0
-!call H_apply_mrcc_simple(delta_ij_non_cas,N_det_non_cas)
-!END_PROVIDER
-
- BEGIN_PROVIDER [ double precision, delta_ij, (N_det_cas,N_det_non_cas,N_states) ]
-&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_cas,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 H_apply_mrcc(delta_ij,delta_ii,N_det_cas,N_det_non_cas)
-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_cas
-     i =idx_cas(ii)
-     h_matrix_dressed(i,i,istate) += delta_ii(ii,istate)
-    do jj = 1, N_det_non_cas
-     j =idx_cas(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/MRCC_CASSD/.gitignore

@@ -0,0 +1,32 @@
+# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
+.ninja_deps
+.ninja_log
+AO_Basis
+Bitmask
+Determinants
+Electrons
+Ezfio_files
+Generators_full
+Hartree_Fock
+IRPF90_man
+IRPF90_temp
+Integrals_Bielec
+Integrals_Monoelec
+MOGuess
+MO_Basis
+MRCC_Utils
+Makefile
+Makefile.depend
+Nuclei
+Perturbation
+Properties
+Pseudo
+Psiref_CAS
+Psiref_Utils
+Selectors_full
+Utils
+ezfio_interface.irp.f
+irpf90.make
+irpf90_entities
+mrcc
+tags

plugins/MRCC_CASSD/EZFIO.cfg

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

plugins/MRCC_CASSD/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils

plugins/MRCC_CASSD/README.rst

@@ -0,0 +1,33 @@
+===========
+MRCC Module
+===========
+
+MRCC as a coupled cluster on a CAS+SD wave function.
+
+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_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS>`_
+* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils>`_
+
+Documentation
+=============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+`mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_CASSD/mrcc.irp.f#L1>`_
+  Undocumented
+
+
+`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_CASSD/mrcc.irp.f#L7>`_
+  Undocumented
+

plugins/MRCC_CASSD/mrcc_cassd.irp.f

@@ -0,0 +1,24 @@
+program mrcc
+  implicit none
+  if (.not.read_wf) then
+    print *,  'read_wf has to be true.'
+    stop 1
+  endif
+  call print_cas_coefs
+  call run_mrcc
+end
+
+subroutine print_cas_coefs
+  implicit none
+
+  integer :: i,j
+  print *,  'CAS'
+  print *,  '==='
+  do i=1,N_det_cas
+    print *,  psi_cas_coef(i,:)
+    call debug_det(psi_cas(1,1,i),N_int)
+  enddo
+
+  call write_double(6,ci_energy(1),"Initial CI energy")
+end
+

plugins/MRCC_Utils/.gitignore

@@ -0,0 +1,31 @@
+# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
+.ninja_deps
+.ninja_log
+AO_Basis
+Bitmask
+Determinants
+Electrons
+Ezfio_files
+Generators_full
+Hartree_Fock
+IRPF90_man
+IRPF90_temp
+Integrals_Bielec
+Integrals_Monoelec
+MOGuess
+MO_Basis
+Makefile
+Makefile.depend
+Nuclei
+Perturbation
+Properties
+Pseudo
+Psiref_CAS
+Psiref_Utils
+Selectors_full
+Utils
+ezfio_interface.irp.f
+irpf90.make
+irpf90_entities
+mrcc_general
+tags

plugins/MRCC_Utils/H_apply.irp.f

@@ -0,0 +1,28 @@
+use bitmasks
+BEGIN_SHELL [ /usr/bin/env python ]
+from generate_h_apply import *
+
+s = H_apply("mrcc")
+s.data["parameters"] = ", delta_ij_, delta_ii_,Ndet_ref, Ndet_non_ref"
+s.data["declarations"] += """
+    integer, intent(in) :: Ndet_ref,Ndet_non_ref
+    double precision, intent(in) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
+    double precision, intent(in) :: delta_ii_(Ndet_ref,*)
+"""
+s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Ndet_ref,Ndet_non_ref,i_generator,key_idx,keys_out,N_int,iproc)"
+s.data["params_post"] += ", delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
+s.data["params_main"] += "delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref"
+s.data["decls_main"] += """
+    integer, intent(in) :: Ndet_ref,Ndet_non_ref
+    double precision, intent(in) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
+    double precision, intent(in) :: delta_ii_(Ndet_ref,*)
+"""
+s.data["finalization"] = ""
+s.data["copy_buffer"] = ""
+s.data["generate_psi_guess"] = ""
+s.data["size_max"] = "3072"
+print s
+
+
+END_SHELL
+

plugins/MRCC_Utils/NEEDED_CHILDREN_MODULES

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

plugins/MRCC_Utils/README.rst

@@ -13,6 +13,7 @@ Needed Modules
 * `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
 =============
@@ -20,23 +21,23 @@ 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/mrcc_utils.irp.f#L152>`_
+`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L76>`_
   Eigenvectors/values of the CI matrix
 
 
-`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L153>`_
+`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L77>`_
   Eigenvectors/values of the CI matrix
 
 
-`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L151>`_
+`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L75>`_
   Eigenvectors/values of the CI matrix
 
 
-`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L218>`_
+`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L142>`_
   N_states lowest eigenvalues of the dressed CI matrix
 
 
-`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L51>`_
+`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/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
@@ -57,7 +58,7 @@ Documentation
   Initial guess vectors are not necessarily orthonormal
 
 
-`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L1>`_
+`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/davidson.irp.f#L1>`_
   Davidson diagonalization.
   .br
   dets_in : bitmasks corresponding to determinants
@@ -76,66 +77,45 @@ Documentation
   Initial guess vectors are not necessarily orthonormal
 
 
-`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L99>`_
+`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L39>`_
   Dressing matrix in N_det basis
 
 
-`delta_ij_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L90>`_
+`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L38>`_
-  Dressing matrix in SD basis
+  Dressing matrix in N_det basis
 
 
-`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L233>`_
+`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L157>`_
   Replace the coefficients of the CI states by the coefficients of the
   eigenstates of the CI matrix
 
 
-`dressing_type <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L82>`_
+`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_dress.irp.f#L206>`_
-  [ Simple | MRCC ]
-
-
-`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L206>`_
   Undocumented
 
 
-`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/H_apply.irp.f_shell_31#L986>`_
+`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/H_apply.irp.f_shell_27#L416>`_
   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_mrcc_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/H_apply.irp.f_shell_31#L575>`_
+`h_apply_mrcc_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/H_apply.irp.f_shell_27#L1>`_
   Generate all double excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/H_apply.irp.f_shell_31#L840>`_
+`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/H_apply.irp.f_shell_27#L268>`_
   Generate all single excitations of key_in using the bit masks of holes and
   particles.
   Assume N_int is already provided.
 
 
-`h_apply_mrcc_simple <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/H_apply.irp.f_shell_31#L412>`_
+`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L50>`_
-  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_mrcc_simple_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/H_apply.irp.f_shell_31#L1>`_
-  Generate all double excitations of key_in using the bit masks of holes and
-  particles.
-  Assume N_int is already provided.
-
-
-`h_apply_mrcc_simple_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/H_apply.irp.f_shell_31#L266>`_
-  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/mrcc_utils.irp.f#L136>`_
   Dressed H with Delta_ij
 
 
-`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/davidson.irp.f#L355>`_
+`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/davidson.irp.f#L360>`_
   Computes v_0 = H|u_0>
   .br
   n : number of determinants
@@ -143,38 +123,26 @@ Documentation
   H_jj : array of <j|H|j>
 
 
-`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L1>`_
+`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L1>`_
-  cm/<Psi_0|H|D_m>
+  cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
 
 
-`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L2>`_
+`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L2>`_
-  cm/<Psi_0|H|D_m>
+  cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
 
 
-`mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L1>`_
+`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_dress.irp.f#L15>`_
   Undocumented
 
 
-`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L15>`_
+`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_dress.irp.f#L160>`_
   Undocumented
 
 
-`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L160>`_
+`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_dress.irp.f#L3>`_
-  Undocumented
+  Locks on ref determinants to fill delta_ij
-
+
-
+
-`psi_cas_lock <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_dress.irp.f#L3>`_
+`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_general.irp.f#L1>`_
-  Locks on CAS determinants to fill delta_ij
-
-
-`run <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L10>`_
-  Undocumented
-
-
-`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L42>`_
-  Undocumented
-
-
-`run_mrcc_test <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L29>`_
   Undocumented
 

plugins/MRCC_Utils/davidson.irp.f

@@ -35,7 +35,7 @@ subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,i
   allocate(H_jj(sze))
   
   !$OMP PARALLEL DEFAULT(NONE)                                       &
-      !$OMP  SHARED(sze,H_jj,N_det_cas,dets_in,Nint,istate,delta_ii,idx_cas)           &
+      !$OMP  SHARED(sze,H_jj,N_det_ref,dets_in,Nint,istate,delta_ii,idx_ref)           &
       !$OMP  PRIVATE(i)
   !$OMP DO SCHEDULE(guided)
   do i=1,sze
@@ -43,8 +43,8 @@ subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,i
   enddo
   !$OMP END DO 
   !$OMP DO SCHEDULE(guided)
-  do i=1,N_det_cas
+  do i=1,N_det_ref
-    H_jj(idx_cas(i)) +=  delta_ii(i,istate)
+    H_jj(idx_ref(i)) +=  delta_ii(i,istate)
   enddo
   !$OMP END DO 
   !$OMP END PARALLEL
@@ -384,7 +384,7 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
   integer, parameter             :: block_size = 157
   !$OMP PARALLEL DEFAULT(NONE)                                       &
       !$OMP PRIVATE(i,hij,j,k,idx,jj,ii,vt)                             &
-      !$OMP SHARED(n_det_cas,n_det_non_cas,idx_cas,idx_non_cas,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij)
+      !$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij)
   !$OMP DO SCHEDULE(static)
   do i=1,n  
     v_0(i) = H_jj(i) * u_0(i)
@@ -409,10 +409,10 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
   !$OMP END DO
 
   !$OMP DO SCHEDULE(guided)
-  do ii=1,n_det_cas
+  do ii=1,n_det_ref
-    i = idx_cas(ii)
+    i = idx_ref(ii)
-    do jj = 1, n_det_non_cas
+    do jj = 1, n_det_non_ref
-        j = idx_non_cas(jj)
+        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

plugins/MRCC_Utils/mrcc_dress.irp.f

@@ -1,25 +1,25 @@
 use omp_lib
 
-BEGIN_PROVIDER [ integer(omp_lock_kind), psi_cas_lock, (psi_det_size) ]
+BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
  implicit none
  BEGIN_DOC
- ! Locks on CAS determinants to fill delta_ij
+ ! Locks on ref determinants to fill delta_ij
  END_DOC
  integer :: i
  do i=1,psi_det_size
-   call omp_init_lock( psi_cas_lock(i) )
+   call omp_init_lock( psi_ref_lock(i) )
  enddo
 
 END_PROVIDER
 
-subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas,i_generator,n_selected,det_buffer,Nint,iproc)
+subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc)
  use bitmasks
  implicit none
 
   integer, intent(in)            :: i_generator,n_selected, Nint, iproc
-  integer, intent(in) :: Ndet_cas, Ndet_non_cas
+  integer, intent(in) :: Ndet_ref, Ndet_non_ref
-  double precision, intent(inout) :: delta_ij_(Ndet_cas,Ndet_non_cas,*)
+  double precision, intent(inout) :: delta_ij_(Ndet_ref,Ndet_non_ref,*)
-  double precision, intent(inout) :: delta_ii_(Ndet_cas,*)
+  double precision, intent(inout) :: delta_ii_(Ndet_ref,*)
 
   integer(bit_kind), intent(in)  :: det_buffer(Nint,2,n_selected)
   integer                        :: i,j,k,l
@@ -43,18 +43,18 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas,i_generator,n
 
   call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
 
-  allocate (dIa_hla(N_states,Ndet_non_cas))
+  allocate (dIa_hla(N_states,Ndet_non_ref))
 
   ! |I>
 
   ! |alpha>
   do i_alpha=1,N_tq
-    call get_excitation_degree_vector(psi_non_cas,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_cas,idx_alpha)
+    call get_excitation_degree_vector(psi_non_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_ref,idx_alpha)
 
     ! |I>
-    do i_I=1,N_det_cas
+    do i_I=1,N_det_ref
        ! Find triples and quadruple grand parents
-       call get_excitation_degree(tq(1,1,i_alpha),psi_cas(1,1,i_I),degree,Nint)
+       call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree,Nint)
        if (degree > 4) then
          cycle
        endif
@@ -65,22 +65,22 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas,i_generator,n
 
        ! <I|  <>  |alpha>
        do k_sd=1,idx_alpha(0)
-         call get_excitation_degree(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(k_sd)),degree,Nint)
+         call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint)
          if (degree > 2) then
            cycle
          endif
          ! <I| /k\ |alpha>
          ! <I|H|k>
-         call i_h_j(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(k_sd)),Nint,hIk)
+         call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk)
          do i_state=1,N_states
            dIk(i_state) = hIk * lambda_mrcc(i_state,idx_alpha(k_sd))
          enddo
          ! |l> = Exc(k -> alpha) |I>
-         call get_excitation(psi_non_cas(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
+         call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
          call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
          do k=1,N_int
-           tmp_det(k,1) = psi_cas(k,1,i_I)
+           tmp_det(k,1) = psi_ref(k,1,i_I)
-           tmp_det(k,2) = psi_cas(k,2,i_I)
+           tmp_det(k,2) = psi_ref(k,2,i_I)
          enddo
          ! Hole (see list_to_bitstring)
          iint = ishft(h1-1,-bit_kind_shift) + 1
@@ -108,10 +108,10 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas,i_generator,n
            dka(i_state) = 0.d0
          enddo
          do l_sd=k_sd+1,idx_alpha(0)
-           call get_excitation_degree(tmp_det,psi_non_cas(1,1,idx_alpha(l_sd)),degree,Nint)
+           call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
            if (degree == 0) then
-             call get_excitation(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
+             call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
-             call i_h_j(psi_cas(1,1,i_I),psi_non_cas(1,1,idx_alpha(l_sd)),Nint,hIl)
+             call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl)
              do i_state=1,N_states
                dka(i_state) = hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2
              enddo
@@ -124,28 +124,28 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_cas, Ndet_non_cas,i_generator,n
        enddo
 
        do i_state=1,N_states
-         ci_inv(i_state) = 1.d0/psi_cas_coef(i_I,i_state)
+         ci_inv(i_state) = 1.d0/psi_ref_coef(i_I,i_state)
        enddo
        do l_sd=1,idx_alpha(0)
          k_sd = idx_alpha(l_sd)
-         call i_h_j(tq(1,1,i_alpha),psi_non_cas(1,1,idx_alpha(l_sd)),Nint,hla)
+         call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hla)
          do i_state=1,N_states
            dIa_hla(i_state,k_sd) = dIa(i_state) * hla
          enddo
        enddo
-       call omp_set_lock( psi_cas_lock(i_I) )
+       call omp_set_lock( psi_ref_lock(i_I) )
        do l_sd=1,idx_alpha(0)
          k_sd = idx_alpha(l_sd)
          do i_state=1,N_states
            delta_ij_(i_I,k_sd,i_state) += dIa_hla(i_state,k_sd)
-           if(dabs(psi_cas_coef(i_I,i_state)).ge.5.d-5)then
+           if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
-            delta_ii_(i_I,i_state) -= dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_cas_coef(k_sd,i_state)
+            delta_ii_(i_I,i_state) -= dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef(k_sd,i_state)
            else
             delta_ii_(i_I,i_state)  = 0.d0
            endif
          enddo
        enddo
-       call omp_unset_lock( psi_cas_lock(i_I) )
+       call omp_unset_lock( psi_ref_lock(i_I) )
     enddo
   enddo
   deallocate (dIa_hla)
@@ -157,13 +157,13 @@ end
 
 
 
-subroutine mrcc_dress_simple(delta_ij_non_cas_,Ndet_non_cas,i_generator,n_selected,det_buffer,Nint,iproc)
+subroutine mrcc_dress_simple(delta_ij_non_ref_,Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc)
  use bitmasks
  implicit none
 
   integer, intent(in)            :: i_generator,n_selected, Nint, iproc
-  integer, intent(in) :: Ndet_non_cas
+  integer, intent(in) :: Ndet_non_ref
-  double precision, intent(inout) :: delta_ij_non_cas_(Ndet_non_cas,Ndet_non_cas,*)
+  double precision, intent(inout) :: delta_ij_non_ref_(Ndet_non_ref,Ndet_non_ref,*)
 
   integer(bit_kind), intent(in)  :: det_buffer(Nint,2,n_selected)
   integer                        :: i,j,k,m
@@ -184,18 +184,18 @@ subroutine mrcc_dress_simple(delta_ij_non_cas_,Ndet_non_cas,i_generator,n_select
   double precision :: f(N_states)
 
   do i=1,N_tq
-    call get_excitation_degree_vector(psi_non_cas,tq(1,1,i),degree,Nint,Ndet_non_cas,idx)
+    call get_excitation_degree_vector(psi_non_ref,tq(1,1,i),degree,Nint,Ndet_non_ref,idx)
     call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa)
     do m=1,N_states
       f(m) = 1.d0/(ci_electronic_energy(m)-haa)
     enddo
     do k=1,idx(0)
-      call i_h_j(tq(1,1,i),psi_non_cas(1,1,idx(k)),Nint,hka)
+      call i_h_j(tq(1,1,i),psi_non_ref(1,1,idx(k)),Nint,hka)
       do j=k,idx(0)
-        call i_h_j(tq(1,1,i),psi_non_cas(1,1,idx(j)),Nint,haj)
+        call i_h_j(tq(1,1,i),psi_non_ref(1,1,idx(j)),Nint,haj)
         do m=1,N_states
-          delta_ij_non_cas_(idx(k), idx(j),m) += haj*hka* f(m)
+          delta_ij_non_ref_(idx(k), idx(j),m) += haj*hka* f(m)
-          delta_ij_non_cas_(idx(j), idx(k),m) += haj*hka* f(m)
+          delta_ij_non_ref_(idx(j), idx(k),m) += haj*hka* f(m)
         enddo
       enddo 
     enddo
@@ -231,9 +231,9 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
     endif
 
     ! Select determinants that are triple or quadruple excitations
-    ! from the CAS
+    ! from the ref
     good = .True.
-    call get_excitation_degree_vector(psi_cas,det_buffer(1,1,i),degree,Nint,N_det_cas,idx)
+    call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx)
     do k=1,idx(0)
       if (degree(k) < 3) then
         good = .False.

plugins/MRCC_Utils/mrcc_general.irp.f

@@ -0,0 +1,29 @@
+subroutine run_mrcc
+  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-10)
+    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)
+    if (iteration > 20) then
+      exit
+    endif
+  enddo
+  call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
+  call ezfio_set_mrcc_energy(ci_energy_dressed(1))
+  call save_wavefunction
+
+end

plugins/MRCC_Utils/mrcc_utils.irp.f

@@ -0,0 +1,171 @@
+ 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
+ 
+ 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
+       lambda_mrcc(k,i) = lambda_pert(k,i)
+     else
+       lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi(k)
+     endif
+   enddo
+ enddo
+
+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 H_apply_mrcc(delta_ij,delta_ii,N_det_ref,N_det_non_ref)
+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_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

@@ -6,7 +6,6 @@ tags
 irpf90.make
 Makefile
 Makefile.depend
-build.ninja
 .ninja_log
 .ninja_deps
 ezfio_interface.irp.f

plugins/Perturbation/README.rst

@@ -90,32 +90,32 @@ Documentation
   routine.
 
 
-`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L896>`_
+`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
   Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
+`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L476>`_
   Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
+`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L581>`_
   Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L581>`_
+`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L371>`_
   Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L476>`_
+`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
   Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L371>`_
+`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
   Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
   routine.
 
@@ -125,7 +125,7 @@ Documentation
   routine.
 
 
-`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
+`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L896>`_
   Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
   routine.
 
@@ -135,32 +135,32 @@ Documentation
   routine.
 
 
-`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L845>`_
+`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
   Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
+`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L425>`_
   Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
+`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L530>`_
   Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L530>`_
+`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L320>`_
   Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L425>`_
+`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
   Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
   routine.
 
 
-`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L320>`_
+`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
   Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
   routine.
 
@@ -170,7 +170,7 @@ Documentation
   routine.
 
 
-`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
+`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L845>`_
   Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
   routine.
 

plugins/Psiref_CAS/.gitignore

@@ -1,30 +1,29 @@
-# Automatically created by /home/giner/quantum_package/scripts/module/module_handler.py 
+# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-IRPF90_temp
+.ninja_deps
+.ninja_log
+AO_Basis
+Bitmask
+Determinants
+Electrons
+Ezfio_files
+Generators_full
+Hartree_Fock
 IRPF90_man
-irpf90_entities
+IRPF90_temp
-tags
+Integrals_Bielec
-irpf90.make
+Integrals_Monoelec
+MOGuess
+MO_Basis
 Makefile
 Makefile.depend
-build.ninja
-.ninja_log
-.ninja_deps
-ezfio_interface.irp.f
-Ezfio_files
-Perturbation
-Determinants
-Utils
-Integrals_Monoelec
-MO_Basis
-Selectors_full
-Integrals_Bielec
-Pseudo
-Generators_full
-Bitmask
-AO_Basis
-Electrons
-MOGuess
 Nuclei
-Hartree_Fock
+Perturbation
 Properties
-mrcc
+Pseudo
+Selectors_full
+Utils
+ezfio_interface.irp.f
+irpf90.make
+irpf90_entities
+mrcc_general
+tags

plugins/Psiref_CAS/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+Psiref_Utils

plugins/Psiref_CAS/README.rst

@@ -0,0 +1,24 @@
+=======================
+Psiref_threshold Module
+=======================
+
+
+Reference wave function is defined as all determinants with coefficients
+such that | c_i/c_max | > threshold.
+
+Documentation
+=============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+Needed Modules
+==============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+.. image:: tree_dependency.png
+
+* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_
+

plugins/Psiref_CAS/psi_ref.irp.f

@@ -0,0 +1,28 @@
+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
+  ! 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.
+  END_DOC
+  integer :: i,j,k
+  N_det_ref = N_det_cas
+  do i=1,N_det_ref
+    do k=1,N_int
+      psi_ref(k,1,i) = psi_cas(k,1,i)
+      psi_ref(k,2,i) = psi_cas(k,2,i)
+    enddo
+    idx_ref(i) = idx_cas(i)
+  enddo
+  do k=1,N_states
+    do i=1,N_det_ref
+      psi_ref_coef(i,k) = psi_cas_coef(i,k)
+    enddo
+  enddo
+
+END_PROVIDER
+

plugins/Psiref_Utils/.gitignore

@@ -0,0 +1,29 @@
+# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
+.ninja_deps
+.ninja_log
+AO_Basis
+Bitmask
+Determinants
+Electrons
+Ezfio_files
+Generators_full
+Hartree_Fock
+IRPF90_man
+IRPF90_temp
+Integrals_Bielec
+Integrals_Monoelec
+MOGuess
+MO_Basis
+Makefile
+Makefile.depend
+Nuclei
+Perturbation
+Properties
+Pseudo
+Selectors_full
+Utils
+ezfio_interface.irp.f
+irpf90.make
+irpf90_entities
+mrcc_general
+tags

plugins/Psiref_Utils/README.rst

@@ -0,0 +1,15 @@
+===================
+Psiref_utils Module
+===================
+
+
+Utilities related to the use of a reference wave function. This module
+needs to be loaded with any psi_ref module.
+
+
+Documentation
+=============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+

plugins/Psiref_Utils/psi_ref.irp.f

@@ -0,0 +1,36 @@
+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_utils.irp.f

@@ -0,0 +1,123 @@
+use bitmasks
+
+
+ BEGIN_PROVIDER [ integer(bit_kind), psi_ref_sorted_bit, (N_int,2,psi_det_size) ]
+&BEGIN_PROVIDER [ double precision, psi_ref_coef_sorted_bit, (psi_det_size,N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! Reference determinants sorted to accelerate the search of a random determinant in the wave
+ ! function.
+ END_DOC
+ call sort_dets_by_det_search_key(N_det_ref, psi_ref, psi_ref_coef, &
+     psi_ref_sorted_bit, psi_ref_coef_sorted_bit)
+
+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, 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.
+ END_DOC
+ integer                        :: i_non_ref,j,k
+ integer                        :: degree
+ logical                        :: in_ref
+ 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(j,1,i_non_ref) = psi_det(j,1,k)
+       psi_non_ref(j,2,i_non_ref) = psi_det(j,2,k)
+     enddo
+     do j=1,N_states
+       psi_non_ref_coef(i_non_ref,j) = psi_coef(k,j)
+     enddo
+     idx_non_ref(i_non_ref) = k
+   endif
+ enddo
+ N_det_non_ref = i_non_ref
+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
+ BEGIN_DOC
+ ! Reference determinants sorted to accelerate the search of a random determinant in the wave
+ ! function.
+ END_DOC
+ call sort_dets_by_det_search_key(N_det_ref, psi_non_ref, psi_non_ref_coef, &
+     psi_non_ref_sorted_bit, psi_non_ref_coef_sorted_bit)
+
+END_PROVIDER
+
+
+BEGIN_PROVIDER [double precision, H_matrix_ref, (N_det_ref,N_det_ref)] 
+ implicit none
+ integer :: i,j
+ double precision :: hij
+  do i = 1, N_det_ref
+   do j = 1, N_det_ref
+    call i_H_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij) 
+    H_matrix_ref(i,j) = hij
+   enddo
+  enddo
+END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, psi_coef_ref_diagonalized, (N_det_ref,N_states)]
+&BEGIN_PROVIDER [double precision, psi_ref_energy_diagonalized, (N_states)]
+ implicit none
+ integer :: i,j
+  double precision, allocatable  :: eigenvectors(:,:), eigenvalues(:)
+  allocate (eigenvectors(size(H_matrix_ref,1),N_det_ref))
+  allocate (eigenvalues(N_det_ref))
+  call lapack_diag(eigenvalues,eigenvectors,                       &
+      H_matrix_ref,size(H_matrix_ref,1),N_det_ref)
+  do i = 1, N_states
+   psi_ref_energy_diagonalized(i) = eigenvalues(i)
+   do j = 1, N_det_ref
+    psi_coef_ref_diagonalized(j,i) = eigenvectors(j,i)
+   enddo
+  enddo
+
+
+ END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, psi_ref_energy, (N_states)]
+ implicit none
+ integer :: i,j,k
+ double precision :: hij,norm,u_dot_v
+  psi_ref_energy = 0.d0
+
+
+  do k = 1, N_states
+   norm = 0.d0
+   do i = 1, N_det_ref
+    norm += psi_ref_coef(i,k) * psi_ref_coef(i,k)
+    do j = 1, N_det_ref
+      psi_ref_energy(k) += psi_ref_coef(i,k) * psi_ref_coef(j,k) * H_matrix_ref(i,j)
+    enddo
+   enddo
+   psi_ref_energy(k) = psi_ref_energy(k) /norm
+  enddo
+
+END_PROVIDER 
+
+
+
+

plugins/Psiref_threshold/.gitignore

@@ -0,0 +1,29 @@
+# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
+.ninja_deps
+.ninja_log
+AO_Basis
+Bitmask
+Determinants
+Electrons
+Ezfio_files
+Generators_full
+Hartree_Fock
+IRPF90_man
+IRPF90_temp
+Integrals_Bielec
+Integrals_Monoelec
+MOGuess
+MO_Basis
+Makefile
+Makefile.depend
+Nuclei
+Perturbation
+Properties
+Pseudo
+Selectors_full
+Utils
+ezfio_interface.irp.f
+irpf90.make
+irpf90_entities
+mrcc_general
+tags

plugins/Psiref_threshold/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+Psiref_Utils

plugins/Psiref_threshold/README.rst

@@ -0,0 +1,24 @@
+=======================
+Psiref_threshold Module
+=======================
+
+
+Reference wave function is defined as all determinants with coefficients
+such that | c_i/c_max | > threshold.
+
+Documentation
+=============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+Needed Modules
+==============
+
+.. Do not edit this section. It was auto-generated from the
+.. by the `update_README.py` script.
+
+.. image:: tree_dependency.png
+
+* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_
+

plugins/Psiref_threshold/psi_ref.irp.f

@@ -0,0 +1,38 @@
+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
+  double precision, parameter :: threshold=0.05d0
+  N_det_ref = 0
+  t = threshold * abs_psi_coef_max
+  do i=1,N_det
+    good = .False.
+    do l = 1, N_states
+     psi_ref_coef(i,l) = 0.d0
+     good = good.or.(dabs(psi_coef(i,l)) > t)
+    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/QmcChem/.gitignore

@@ -1,26 +1,23 @@
-#
+# Automatically created by $QP_ROOT/scripts/module/module_handler.py 
-# Do not modify this file. Add your ignored files to the gitignore
-# (without the dot at the beginning) file.
-#
-IRPF90_temp
-IRPF90_man
-irpf90.make
-tags
-Makefile.depend
-irpf90_entities
-build.ninja
-.ninja_log
 .ninja_deps
-Pseudo
+.ninja_log
-Integrals_Monoelec
+AO_Basis
 Bitmask
-Integrals_Bielec
-AOs
-MOs
 Determinants
 Electrons
-DensityFit
-Utils
-Nuclei
 Ezfio_files
+IRPF90_man
+IRPF90_temp
+Integrals_Bielec
+Integrals_Monoelec
+MO_Basis
+Makefile
+Makefile.depend
+Nuclei
+Pseudo
+Utils
+ezfio_interface.irp.f
+irpf90.make
+irpf90_entities
 save_for_qmcchem
+tags

plugins/QmcChem/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-Determinants DensityFit
+Determinants

plugins/QmcChem/README.rst

@@ -8,41 +8,25 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. by the `update_README.py` script.
 
-`ao_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L225>`_
+`ao_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L2>`_
   Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C
   .br
   <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
   title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
 
 
-`aux_pseudo_integral <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L1>`_
+`mo_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L56>`_
-  Pseudo-potential
-
-
-`aux_pseudo_integral_local <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L15>`_
-  Local pseudo-potential
-
-
-`aux_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L121>`_
-  Local pseudo-potential
-
-
-`mo_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L276>`_
   Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C
   .br
   <img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
   title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
 
 
-`pseudo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L12>`_
-  Pseudo-potential expressed in the basis of ao products
-
-
 `save_for_qmc <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/save_for_qmcchem.irp.f#L1>`_
   Undocumented
 
 
-`test_pseudo_grid_ao <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L321>`_
+`test_pseudo_grid_ao <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L105>`_
   Undocumented
 
 
@@ -58,5 +42,4 @@ Needed Modules
 .. image:: tree_dependency.png
 
 * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
-* `DensityFit <http://github.com/LCPQ/quantum_package/tree/master/src/DensityFit>`_
 

plugins/loc_cele/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-AO_Basis Electrons Ezfio_files MO_Basis Nuclei Utils
+MO_Basis

plugins/loc_cele/README.rst

@@ -1,7 +1,3 @@
-===============
-loc_cele Module
-===============
-
 Documentation
 =============
 
@@ -9,7 +5,10 @@ Documentation
 .. by the `update_README.py` script.
 
 `loc_rasorb <http://github.com/LCPQ/quantum_package/tree/master/src/loc_cele/loc_cele.irp.f#L1>`_
-  Undocumented
+  This program performs a localization of the active orbitals
+  of a CASSCF wavefunction, reading the orbitals from a RASORB
+  file of molcas.
+  id1=max number of MO in a given symmetry.
 
 Needed Modules
 ==============
@@ -19,10 +18,5 @@ Needed Modules
 
 .. image:: tree_dependency.png
 
-* `AO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis>`_
-* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
-* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
 * `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
-* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
-* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
 

plugins/loc_cele/loc_cele.irp.f

@@ -2,25 +2,12 @@
 
       implicit none
 
-!
+      BEGIN_DOC
-
       !     This program performs a localization of the active orbitals
-
       !     of a CASSCF wavefunction, reading the orbitals from a RASORB
-
       !     file of molcas.
-
+      !     id1=max is the number of MO in a given symmetry.
-!
+      END_DOC
-
-!     id1=max number of MO in a given symmetry.
-
-!     
-
-
-
- 
-
- 
 
       integer id1
 

scripts/compilation/qp_create_ninja.py

@@ -26,6 +26,16 @@ Error:
 """%f
     sys.exit(1)
 
+#  __
+# /__ |  _  |_   _. |       _. ._ o  _. |_  |  _   _
+# \_| | (_) |_) (_| |   \/ (_| |  | (_| |_) | (/_ _>
+#
+
+from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
+
+EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a")
+ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
+
 header = r"""#
 #  _______                     _____
 #  __  __ \___  _______ _________  /____  ________ ___
@@ -45,17 +55,8 @@ header = r"""#
 # Generated automatically by {0}
 #
 #
-""".format(__file__)
+""".format(__file__).replace(QP_ROOT,"$QP_ROOT")
 
-#  __
-# /__ |  _  |_   _. |       _. ._ o  _. |_  |  _   _
-# \_| | (_) |_) (_| |   \/ (_| |  | (_| |_) | (/_ _>
-#
-
-from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
-
-EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a")
-ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
 
 #
 # |\ |  _. ._ _   _   _|   _|_     ._  |  _
@@ -333,7 +334,7 @@ def ninja_gitignore_rule():
             "  description = Create gitignore for $module_rel", ""]
 
 
-def ninja_gitignore_build(path_module, l_symlink, d_binaries):
+def ninja_gitignore_build(path_module, d_binaries):
     """
     """
 
@@ -342,9 +343,9 @@ def ninja_gitignore_build(path_module, l_symlink, d_binaries):
     l_b = [i.abs for i in d_binaries[path_module]]
     l_sym = [i.destination for i in l_symlink]
 
-    l_string = ["build {0}: build_gitignore {1} || {2}".format(path_gitignore,
+    l_string = ["build {0}: build_gitignore {1} || l_symlink_{2}".format(path_gitignore,
                                                                          " ".join(l_b),
-                                                               " ".join(l_sym)),
+                                                                         path_module.rel),
                 "   module_rel = {0}".format(path_module.rel),
                 ""]
 
@@ -519,10 +520,15 @@ def ninja_readme_build(path_module, d_irp, dict_root_path):
     path_readme = join(path_module.abs, "README.rst")
     root_module = dict_root_path[module]
 
-    l_depend = d_irp[path_module]["l_depend"] + [join(root_module.abs, "tags")]
+    tags = join(root_module.abs, "tags")
+    str_depend = " ".join(d_irp[path_module]["l_depend"])
 
-    l_string = ["build {0}: build_readme {1}".format(path_readme,
+    tree = join(root_module.abs, "tree_dependency.png")
-                                                     " ".join(l_depend)),
+
+    l_string = ["build {0}: build_readme {1} {2} {3}".format(path_readme,
+                                                             tags,
+                                                             str_depend,
+                                                             tree),
                 "   module_root = {0}".format(root_module.abs),
                 "   module_abs = {0}".format(path_module.abs),
                 "   module_rel = {0}".format(path_module.rel), ""]
@@ -737,7 +743,7 @@ def create_build_ninja_module(path_module):
 
     l_string += ["build dummy_target: update_build_ninja_root", "",
                  "build all: make_all_binaries dummy_target", "",
-                 "build local: make_local_binaries dummy_target",
+                 "build local: make_local_binaries dummy_target", "",
                  "default local", "", "build clean: make_clean dummy_target",
                  ""]
 
@@ -767,7 +773,7 @@ def create_build_ninja_global(l_module):
                  "build all: make_all_binaries dummy_target",
                  "default all",
                  "",
-                 "build clean: make_clean",
+                 "build clean: make_clean dummy_target",
                  "", ]
 
     path_ninja_cur = join(QP_ROOT, "build.ninja")
@@ -903,7 +909,7 @@ if __name__ == "__main__":
         l_string += ninja_binaries_build(module_to_compile, l_children,
                                          d_binaries)
 
-        l_string += ninja_gitignore_build(module_to_compile, l_symlink, d_binaries)
+        l_string += ninja_gitignore_build(module_to_compile, d_binaries)
 
     with open(join(QP_ROOT, "config", "build.ninja"), "w+") as f:
         f.write(header)

scripts/ezfio_interface/ei_handler.py

@@ -239,13 +239,13 @@ def get_dict_config_file(module_obj):
 
         # Check if type is avalaible
         try:
-            type_ = config_file.get(section, "type")
+            type_ = config_file.get(section, "type").strip()
         except ConfigParser.NoOptionError:
             error("type", pvd, module_obj.path)
             sys.exit(1)
 
         if type_ not in type_dict:
-            print "{0} not avalaible. Choose in:".format(type_)
+            print "{0} not avalaible. Choose in:".format(type_).strip()
             print ", ".join(sorted([i for i in type_dict]))
             sys.exit(1)
         else:
@@ -279,13 +279,16 @@ def get_dict_config_file(module_obj):
                     d[pvd][option] = d_default[option]
 
         # If interface is input we need a default value information
-        if "ocaml" in d[pvd]["interface"]:
+
         try:
             default_raw = config_file.get(section, "default")
         except ConfigParser.NoOptionError:
+            if "ocaml" in d[pvd]["interface"]:
                 error("default", pvd, module_obj.path)
                 sys.exit(1)
-
+            else:
+                pass
+        else:
             try:
                 d[pvd]["default"] = is_bool(default_raw)
             except TypeError:
@@ -367,7 +370,7 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
 
         size_raw = str(size_raw)
         if size_raw.startswith('='):
-            size_convert = size_raw
+            size_convert = size_raw.replace('.', '_')
         else:
             size_raw = provider_info["size"].translate(None, "()")
             size_raw = size_raw.replace('.', '_')
@@ -435,13 +438,18 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
         # It is the last so we don't need to right align it
         str_size = size_format_to_ezfio(size_raw) if size_raw else ""
 
+        if "default" in provider_info and provider_info["default"].fortran.startswith("="):
+            str_default = provider_info["default"].fortran.replace('.', '_')
+        else:
+            str_default = ""
+
         # Get the string in to good format (left align and co)
         str_name = str_name_format(name_raw)
         str_fortran_type = str_type_format(fortran_type_raw)
 
         # Return the string
         if config_or_default == "config":
-            s = "  {0} {1} {2}".format(str_name, str_fortran_type, str_size)
+            s = "  {0} {1} {2} {3}".format(str_name, str_fortran_type, str_size, str_default)
         elif config_or_default == "default":
             try:
                 str_value = provider_info["default"].ocaml

scripts/generate_h_apply.py

@@ -43,7 +43,8 @@ class H_apply(object):
     self.perturbation = None
 
    #s["omp_parallel"]     = """!$OMP PARALLEL DEFAULT(NONE)          &
-    s["omp_parallel"]     = """!$OMP PARALLEL DEFAULT(SHARED)        &
+    s["omp_parallel"]     = """ PROVIDE elec_num_tab
+        !$OMP PARALLEL DEFAULT(SHARED)        &
         !$OMP PRIVATE(i,j,k,l,keys_out,hole,particle,                &
         !$OMP  occ_particle,occ_hole,j_a,k_a,other_spin,             &
         !$OMP  hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs,       &

scripts/module/create_gitignore.sh

@@ -21,15 +21,15 @@ function do_gitingore()
 # Do not modify this file. Add your ignored files to the gitignore
 # (without the dot at the beginning) file.
 #
-IRPF90_temp
-IRPF90_man
-irpf90.make
-tags
-Makefile.depend
-irpf90_entities
 build.ninja
-.ninja_log
+irpf90_entities
+irpf90.make
+IRPF90_man
+IRPF90_temp
+Makefile.depend
 .ninja_deps
+.ninja_log
+tags
 EOF
   
   if [[ -f gitignore ]]
@@ -59,3 +59,6 @@ else
   done
 fi
 
+# Sort the .gitignore to reduce conflict in git merges
+sort .gitignore |uniq > .gitignore.new
+mv .gitignore.new .gitignore

scripts/module/module_handler.py

@@ -24,6 +24,7 @@ import shutil
 try:
     from docopt import docopt
     from qp_path import QP_SRC
+    from qp_path import QP_ROOT
 except ImportError:
     print "source .quantum_package.rc"
     raise
@@ -85,7 +86,7 @@ def get_l_module_descendant(d_child, l_module):
             except KeyError:
                 print >> sys.stderr, "`{0}` not submodule".format(module)
                 print >> sys.stderr, "Check the corresponding NEEDED_CHILDREN_MODULES"
-                sys.exit(1)
+                raise
 
     return list(set(l))
 
@@ -123,8 +124,12 @@ class ModuleHandler():
         d_child = self.dict_child
 
         for module_name in d_child:
+            try :
                 d[module_name] = get_l_module_descendant(d_child,
                                                          d_child[module_name])
+            except KeyError:
+                print "Check NEEDED_CHILDREN_MODULES for {0}".format(module_name)
+                sys.exit(1)
 
         return d
 
@@ -219,7 +224,7 @@ if __name__ == '__main__':
 
     for module in l_module:
         if not is_module(module):
-            print "{0} is not a volide module. Abort".format(module)
+            print "{0} is not a valide module. Abort".format(module)
             print "No NEEDED_CHILDREN_MODULES in it"
             sys.exit(1)
 
@@ -237,8 +242,7 @@ if __name__ == '__main__':
 
         l_dir = ['IRPF90_temp', 'IRPF90_man']
         l_file = ["irpf90_entities", "tags", "irpf90.make",
-                  "Makefile", "Makefile.depend",
+                  "Makefile", "Makefile.depend", ".ninja_log", ".ninja_deps",
-                  "build.ninja", ".ninja_log", ".ninja_deps",
                   "ezfio_interface.irp.f"]
 
         for module in l_module:
@@ -276,5 +280,8 @@ if __name__ == '__main__':
                 path = os.path.join(module_abs, ".gitignore")
 
                 with open(path, "w+") as f:
-                    f.write("# Automatically created by {0} \n".format(__file__))
+                    f.write("# Automatically created by {0} \n".format(__file__).replace(QP_ROOT,"$QP_ROOT"))
-                    f.write("\n".join(l_dir + l_file + l_symlink + l_exe))
+                    l_text = l_dir + l_file + l_symlink + l_exe
+                    l_text.sort()
+                    f.write("\n".join(l_text))
+

scripts/module/qp_install_module.py

@@ -23,10 +23,10 @@ try:
     from module_handler import get_l_module_descendant
     from update_README import Doc_key, Needed_key
     from qp_path import QP_SRC, QP_PLUGINS
-
 except ImportError:
-    print "source .quantum_package.rc"
+    print "Please check if you have source the .quantum_package.rc"
-    raise
+    print "(`source .quantum_package.rc`)"
+    print sys.exit(1)
 
 
 def save_new_module(path, l_child):
@@ -79,7 +79,7 @@ if __name__ == '__main__':
 
         l_children = arguments["<children_module>"]
 
-        path = os.path.join(QP_SRC, arguments["<name>"])
+        path = os.path.join(QP_PLUGINS, arguments["<name>"][0])
 
         print "You will create the module:"
         print path
@@ -103,6 +103,7 @@ if __name__ == '__main__':
         print l_child_reduce
         save_new_module(path, l_child_reduce)
 
+        print "This was a plugin, you can install it now"
     elif arguments["download"]:
         pass
 #        d_local = get_dict_child([QP_SRC])

src/.gitignore

@@ -23,3 +23,4 @@ QmcChem
 Selectors_full
 Selectors_no_sorted
 SingleRefMethod
+Casino

src/AO_Basis/EZFIO.cfg

@@ -0,0 +1,50 @@
+[ao_basis]
+type: character*(256)
+doc: name of the ao basis
+interface: ezfio
+
+[ao_num]
+type: integer
+doc: number of ao
+interface: ezfio, provider
+
+[ao_prim_num]
+type: integer
+doc: Number of primitives per atomic orbital
+size: (ao_basis.ao_num)
+interface: ezfio, provider
+
+[ao_prim_num_max]
+type: integer
+doc: number of primitive maximun
+default: =maxval(ao_basis.ao_prim_num)
+interface: ezfio
+
+[ao_nucl]
+type: integer
+doc: Index of the nuclei on which the ao is centered
+size: (ao_basis.ao_num)
+interface: ezfio, provider
+
+[ao_power]
+type: integer
+doc: power for each dimension for each ao_basis
+size: (ao_basis.ao_num,3)
+interface: ezfio, provider
+
+[ao_coef]
+type: double precision
+doc: AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
+size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
+interface: ezfio, provider
+
+[ao_expo]
+type: double precision
+doc: expo for each primitive of each ao_basis
+size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
+interface: ezfio, provider
+
+[ao_md5]
+type: character*(32)
+doc: MD5 key characteristic of the AO basis
+interface: ezfio, provider

src/AO_Basis/README.rst

@@ -46,61 +46,60 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. by the `update_README.py` script.
 
-`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L62>`_
+`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L24>`_
-  AO Coefficients, read from input. Those should not be used directly, as
+  AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
-  the MOs are expressed on the basis of **normalized** AOs.
 
 
-`ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L84>`_
+`ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L22>`_
   Coefficients including the AO normalization
 
 
-`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L107>`_
+`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L45>`_
   Sorted primitives to accelerate 4 index MO transformation
 
 
-`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L133>`_
+`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L71>`_
   Transposed ao_coef_normalized_ordered
 
 
-`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L41>`_
+`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L134>`_
-  AO Exponents read from input
+  expo for each primitive of each ao_basis
 
 
-`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L108>`_
+`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L46>`_
   Sorted primitives to accelerate 4 index MO transformation
 
 
-`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L147>`_
+`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L85>`_
   Transposed ao_expo_ordered
 
 
-`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L162>`_
+`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L99>`_
   ao_l = l value of the AO: a+b+c in x^a y^b z^c
 
 
-`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L163>`_
+`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L100>`_
   ao_l = l value of the AO: a+b+c in x^a y^b z^c
 
 
-`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L311>`_
+`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L216>`_
   Undocumented
 
 
-`ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L403>`_
+`ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L6>`_
   MD5 key characteristic of the AO basis
 
 
-`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L209>`_
+`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L112>`_
   Index of the nuclei on which the ao is centered
 
 
-`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L1>`_
+`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L68>`_
-  Number of atomic orbitals
+  number of ao
 
 
-`ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L2>`_
+`ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L1>`_
-  Number of atomic orbitals
+  Number of atomic orbitals align
 
 
 `ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L1>`_
@@ -128,27 +127,27 @@ Documentation
   :math:`\int \chi_i(r) \chi_j(r) dr)`
 
 
-`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L19>`_
+`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L46>`_
-  Powers of x,y and z read from input
+  power for each dimension for each ao_basis
 
 
-`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L177>`_
+`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L90>`_
   Number of primitives per atomic orbital
 
 
-`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L199>`_
+`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L12>`_
   Undocumented
 
 
-`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L200>`_
+`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L112>`_
-  Undocumented
+  Number of primitives per atomic orbital aligned
 
 
-`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L218>`_
+`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L123>`_
   character corresponding to the "L" value of an AO orbital
 
 
-`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L231>`_
+`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L136>`_
   Number of AOs per atom
 
 
@@ -160,21 +159,21 @@ Documentation
   Undocumented
 
 
-`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L244>`_
+`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L149>`_
   List of AOs attached on each atom
 
 
-`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L262>`_
+`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L167>`_
   Index of the shell type Aos and of the corresponding Aos
   Per convention, for P,D,F and G AOs, we take the index
   of the AO with the the corresponding power in the "X" axis
 
 
-`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L230>`_
+`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L135>`_
   Number of AOs per atom
 
 
-`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L263>`_
+`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L168>`_
   Index of the shell type Aos and of the corresponding Aos
   Per convention, for P,D,F and G AOs, we take the index
   of the AO with the the corresponding power in the "X" axis

src/AO_Basis/aos.ezfio_config

@@ -1,12 +0,0 @@
-ao_basis
-  ao_basis           character*(256)
-  ao_num             integer
-  ao_prim_num        integer       (ao_basis_ao_num)
-  ao_nucl            integer       (ao_basis_ao_num)
-  ao_power           integer       (ao_basis_ao_num,3)
-  ao_prim_num_max    integer       = maxval(ao_basis_ao_prim_num)
-  ao_coef            double precision (ao_basis_ao_num,ao_basis_ao_prim_num_max)
-  ao_expo            double precision (ao_basis_ao_num,ao_basis_ao_prim_num_max)
-  ao_md5             character*(32)
-
-

src/AO_Basis/aos.irp.f

@@ -1,84 +1,22 @@
- BEGIN_PROVIDER [ integer, ao_num ]
+BEGIN_PROVIDER [ integer, ao_num_align ]
-&BEGIN_PROVIDER [ integer, ao_num_align ]
    implicit none
    
    BEGIN_DOC
-   ! Number of atomic orbitals
+   ! Number of atomic orbitals align
    END_DOC
    
-   ao_num = -1
-   PROVIDE ezfio_filename
-   call ezfio_get_ao_basis_ao_num(ao_num)
-   if (ao_num <= 0) then
-     stop 'Number of contracted gaussians should be > 0'
-   endif
    integer                        :: align_double
    ao_num_align = align_double(ao_num)
 END_PROVIDER 
 
-BEGIN_PROVIDER [ integer, ao_power, (ao_num_align,3) ]
+ BEGIN_PROVIDER [ integer, ao_prim_num_max ]
+&BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]
  implicit none
-   BEGIN_DOC
+ ao_prim_num_max = 0
-   ! Powers of x,y and z read from input
-   END_DOC
  PROVIDE ezfio_filename
-   
+ call ezfio_get_ao_basis_ao_prim_num_max(ao_prim_num_max)
-   integer                        :: i,j,k
+ integer :: align_double
-   integer, allocatable           :: ibuffer(:,:)
+ ao_prim_num_max_align = align_double(ao_prim_num_max)
-   allocate ( ibuffer(ao_num,3) )
-   ibuffer = 0
-   call ezfio_get_ao_basis_ao_power(ibuffer)
-   ao_power = 0
-   do j = 1, 3
-     do i = 1, ao_num
-       ao_power(i,j) = ibuffer(i,j)
-     enddo
-   enddo
-   deallocate(ibuffer)
-   
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, ao_expo, (ao_num_align,ao_prim_num_max) ]
-  implicit none
-  BEGIN_DOC
-  ! AO Exponents read from input
-  END_DOC
-  PROVIDE ezfio_filename
-  
-  double precision, allocatable  :: buffer(:,:)
-  allocate ( buffer(ao_num,ao_prim_num_max) )
-  integer                        :: i,j,k
-  ao_expo  = 0.d0
-  buffer = 0.d0
-  call ezfio_get_ao_basis_ao_expo(buffer)
-  do j = 1, ao_prim_num_max
-    do i = 1, ao_num
-      ao_expo(i,j) = buffer(i,j)
-    enddo
-  enddo
-  deallocate(buffer)
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, ao_coef, (ao_num_align,ao_prim_num_max) ]
-  implicit none
-  BEGIN_DOC
-  ! AO Coefficients, read from input. Those should not be used directly, as
-  ! the MOs are expressed on the basis of **normalized** AOs.
-  END_DOC
-  PROVIDE ezfio_filename
-  
-  double precision, allocatable  :: buffer(:,:)
-  allocate ( buffer(ao_num,ao_prim_num_max) )
-  integer                        :: i,j,k
-  ao_coef  = 0.d0
-  buffer = 0.d0
-  call ezfio_get_ao_basis_ao_coef(buffer)
-  do j = 1, ao_prim_num_max
-    do i = 1, ao_num
-      ao_coef(i,j) = buffer(i,j)
-    enddo
-  enddo
-  deallocate(buffer)
  END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num_align,ao_prim_num_max) ]
@@ -158,7 +96,6 @@ BEGIN_PROVIDER [ double precision, ao_expo_ordered_transp, (ao_prim_num_max_alig
   
 END_PROVIDER
 
-
  BEGIN_PROVIDER [ integer, ao_l, (ao_num) ]
 &BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ]
  implicit none
@@ -172,48 +109,16 @@ END_PROVIDER
  enddo
 END_PROVIDER
 
-
+BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]
-
-BEGIN_PROVIDER [ integer, ao_prim_num, (ao_num_align) ]
  implicit none
-
  BEGIN_DOC
-! Number of primitives per atomic orbital
+! Number of primitives per atomic orbital aligned
  END_DOC
 
- ao_prim_num = 0
- PROVIDE ezfio_filename
- call ezfio_get_ao_basis_ao_prim_num(ao_prim_num)
- integer :: i
- character*(80) :: message
- do i=1,ao_num
-  if (ao_prim_num(i) <= 0) then
-   write(message,'(A,I6,A)') 'Number of primitives of contraction ',i,' should be > 0'
-   print *,  message
-   stop
-  endif
- enddo
-
-END_PROVIDER
-
- BEGIN_PROVIDER [ integer, ao_prim_num_max ]
-&BEGIN_PROVIDER [ integer, ao_prim_num_max_align ]
- implicit none
- ao_prim_num_max = 0
- PROVIDE ezfio_filename
- call ezfio_get_ao_basis_ao_prim_num_max(ao_prim_num_max)
  integer :: align_double
  ao_prim_num_max_align = align_double(ao_prim_num_max)
 END_PROVIDER
 
-BEGIN_PROVIDER [ integer, ao_nucl, (ao_num)]
- BEGIN_DOC
-! Index of the nuclei on which the ao is centered
- END_DOC
- implicit none
- PROVIDE ezfio_filename
- call ezfio_get_ao_basis_ao_nucl(ao_nucl)
-END_PROVIDER
 
 BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)]
  BEGIN_DOC
@@ -399,13 +304,3 @@ BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ]
    ao_l_char_space(i) = give_ao_character_space
  enddo
 END_PROVIDER
-
-BEGIN_PROVIDER [ character*(32), ao_md5 ]
- BEGIN_DOC
-! MD5 key characteristic of the AO basis
- END_DOC
- implicit none
- PROVIDE ezfio_filename
- call ezfio_get_ao_basis_ao_md5(ao_md5)
-END_PROVIDER
-

src/Determinants/.gitignore

@@ -1,32 +1,28 @@
-# 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
-build.ninja
-.ninja_log
 .ninja_deps
-ezfio_interface.irp.f
+.ninja_log
+AO_Basis
+Bitmask
+Electrons
 Ezfio_files
+IRPF90_man
+IRPF90_temp
+Integrals_Bielec
 Integrals_Monoelec
 MO_Basis
-Utils
+Makefile
-Pseudo
+Makefile.depend
-Bitmask
-AO_Basis
-Electrons
 Nuclei
-Integrals_Bielec
+Pseudo
+Utils
+det_svd
+ezfio_interface.irp.f
 guess_doublet
-program_initial_determinants
-save_natorb
 guess_singlet
 guess_triplet
+irpf90.make
+irpf90_entities
+program_initial_determinants
+save_natorb
+tags
 truncate_wf
-save_for_casino
-det_svd
-print_cas_energy
-print_s2

src/Determinants/README.rst

@@ -47,6 +47,14 @@ Documentation
   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
+
+
+`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L452>`_
+  Max and min values of the coefficients
+
+
 `ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1007>`_
   Needed for diag_H_mat_elem
 
@@ -120,11 +128,11 @@ Documentation
   Initial guess vectors are not necessarily orthonormal
 
 
-`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L155>`_
+`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L157>`_
   Undocumented
 
 
-`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L253>`_
+`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L255>`_
   Undocumented
 
 
@@ -133,7 +141,7 @@ 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#L483>`_
+`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L484>`_
   Matrix of wf coefficients. Outer product of alpha and beta determinants
 
 
@@ -213,7 +221,7 @@ Documentation
   Build connection proxy between determinants
 
 
-`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L116>`_
+`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
   det_num
 
 
@@ -339,7 +347,7 @@ 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#L538>`_
+`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L539>`_
   Create a wave function from all possible alpha x beta determinants
 
 
@@ -359,15 +367,15 @@ Documentation
   Applies get_excitation_degree to an array of determinants
 
 
-`get_index_in_psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L139>`_
+`get_index_in_psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L140>`_
   Returns the index of the determinant in the ``psi_det_alpha_unique`` array
 
 
-`get_index_in_psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L221>`_
+`get_index_in_psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L222>`_
   Returns the index of the determinant in the ``psi_det_beta_unique`` array
 
 
-`get_index_in_psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L48>`_
+`get_index_in_psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L50>`_
   Returns the index of the determinant in the ``psi_det_sorted_bit`` array
 
 
@@ -480,7 +488,7 @@ Documentation
   .br
 
 
-`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L34>`_
+`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L36>`_
   True if the determinant ``det`` is in the wave function
 
 
@@ -508,11 +516,11 @@ Documentation
   Number of determinants in the wave function
 
 
-`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_134#L4>`_
+`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_135#L4>`_
   Unique alpha determinants
 
 
-`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_134#L80>`_
+`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_135#L80>`_
   Unique beta determinants
 
 
@@ -565,7 +573,7 @@ Documentation
   Energy of the reference bitmask used in Slater rules
 
 
-`occ_pattern_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L17>`_
+`occ_pattern_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L18>`_
   Return an integer*8 corresponding to a determinant index for searching
 
 
@@ -609,14 +617,6 @@ Documentation
   Undocumented
 
 
-`print_psi_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/print_cas_energy.irp.f#L1>`_
-  Undocumented
-
-
-`prog_save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_for_casino.irp.f#L266>`_
-  Undocumented
-
-
 `psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L273>`_
   Contribution of determinants to the state-averaged density
 
@@ -662,11 +662,19 @@ Documentation
   Undocumented
 
 
+`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L449>`_
+  Max and min values of the coefficients
+
+
+`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L450>`_
+  Max and min values of the coefficients
+
+
 `psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
 
-`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L450>`_
+`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L468>`_
   Determinants on which we apply <i|H|j>.
   They are sorted by the 3 highest electrons in the alpha part,
   then by the 3 highest electrons in the beta part to accelerate
@@ -685,19 +693,19 @@ Documentation
   is empty
 
 
-`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L25>`_
+`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L26>`_
   List of alpha determinants of psi_det
 
 
-`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_134#L3>`_
+`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_135#L3>`_
   Unique alpha determinants
 
 
-`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L39>`_
+`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L40>`_
   List of beta determinants of psi_det
 
 
-`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_134#L79>`_
+`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_135#L79>`_
   Unique beta determinants
 
 
@@ -709,7 +717,7 @@ Documentation
   Wave function sorted by determinants contribution to the norm (state-averaged)
 
 
-`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L449>`_
+`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L467>`_
   Determinants on which we apply <i|H|j>.
   They are sorted by the 3 highest electrons in the alpha part,
   then by the 3 highest electrons in the beta part to accelerate
@@ -723,7 +731,7 @@ Documentation
   function.
 
 
-`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L451>`_
+`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L469>`_
   Determinants on which we apply <i|H|j>.
   They are sorted by the 3 highest electrons in the alpha part,
   then by the 3 highest electrons in the beta part to accelerate
@@ -758,31 +766,31 @@ 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#L578>`_
+`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L579>`_
   SVD wave function
 
 
-`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L579>`_
+`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L580>`_
   SVD wave function
 
 
-`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L580>`_
+`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L581>`_
   SVD wave function
 
 
-`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L467>`_
+`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L468>`_
   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#L407>`_
+`psi_svd_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L408>`_
   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#L406>`_
+`psi_svd_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L407>`_
   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#L405>`_
+`psi_svd_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L406>`_
   Matrix of wf coefficients. Outer product of alpha and beta determinants
 
 
@@ -790,7 +798,7 @@ Documentation
   Undocumented
 
 
-`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L580>`_
+`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L598>`_
   Reads the determinants from the EZFIO file
 
 
@@ -819,7 +827,7 @@ Documentation
   Undocumented
 
 
-`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
+`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L116>`_
   Force the wave function to be an eigenfunction of S^2
 
 
@@ -835,10 +843,6 @@ Documentation
   z component of the Spin
 
 
-`save_casino <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_for_casino.irp.f#L1>`_
-  Undocumented
-
-
 `save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_natorb.irp.f#L1>`_
   Undocumented
 
@@ -847,15 +851,15 @@ Documentation
   Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
 
 
-`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L627>`_
+`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L645>`_
   Save the wave function into the EZFIO file
 
 
-`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L646>`_
+`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L664>`_
   Save the wave function into the EZFIO file
 
 
-`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L637>`_
+`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
 
 
@@ -869,7 +873,7 @@ Documentation
   for a given couple of hole/particle excitations i.
 
 
-`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L471>`_
+`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L489>`_
   Determinants on which we apply <i|H|j>.
   They are sorted by the 3 highest electrons in the alpha part,
   then by the 3 highest electrons in the beta part to accelerate
@@ -902,6 +906,6 @@ Documentation
   Thresholds on selectors (fraction of the norm)
 
 
-`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L303>`_
+`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L304>`_
   Undocumented
 

src/Determinants/connected_to_ref.irp.f

@@ -11,6 +11,7 @@ integer*8 function det_search_key(det,Nint)
   do i=2,Nint
     det_search_key = ieor(det_search_key,iand(det(i,1),det(i,2)))
   enddo
+  det_search_key = iand(huge(det(1,1)),det_search_key)
 end
 
 
@@ -27,6 +28,7 @@ integer*8 function occ_pattern_search_key(det,Nint)
   do i=2,Nint
     occ_pattern_search_key = ieor(occ_pattern_search_key,iand(det(i,1),det(i,2)))
   enddo
+  occ_pattern_search_key = iand(huge(det(1,1)),occ_pattern_search_key)
 end
 
 

src/Determinants/determinants.irp.f

@@ -446,6 +446,24 @@ subroutine filter_3_highest_electrons( det_in, det_out, Nint )
   enddo
 end
       
+ BEGIN_PROVIDER [ double precision, psi_coef_max, (N_states) ] 
+&BEGIN_PROVIDER [ double precision, psi_coef_min, (N_states) ] 
+&BEGIN_PROVIDER [ double precision, abs_psi_coef_max, (N_states) ] 
+&BEGIN_PROVIDER [ double precision, abs_psi_coef_min, (N_states) ] 
+ implicit none
+ BEGIN_DOC
+ ! Max and min values of the coefficients
+ END_DOC
+ integer:: i
+ do i=1,N_states
+   psi_coef_min(i) = minval(psi_coef(:,i))
+   psi_coef_max(i) = maxval(psi_coef(:,i))
+   abs_psi_coef_min(i) = dabs(psi_coef_min(i))
+   abs_psi_coef_max(i) = dabs(psi_coef_max(i))
+ enddo
+
+END_PROVIDER
+
  BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_ab, (N_int,2,psi_det_size) ]
 &BEGIN_PROVIDER [ double precision, psi_coef_sorted_ab, (N_det,N_states) ]
 &BEGIN_PROVIDER [ integer, psi_det_sorted_next_ab, (2,psi_det_size) ]

src/Determinants/spindeterminants.irp.f

@@ -19,6 +19,7 @@ integer*8 function spin_det_search_key(det,Nint)
   do i=2,Nint
     spin_det_search_key = ieor(spin_det_search_key,det(i))
   enddo
+  spin_det_search_key = iand(huge(det(1)),spin_det_search_key)
 end
 
 

src/Electrons/EZFIO.cfg

@@ -0,0 +1,15 @@
+[elec_alpha_num]
+type: Positive_int
+doc: Numbers of electrons alpha ("up")
+interface: ezfio, provider
+
+[elec_beta_num]
+type: Positive_int
+doc: Numbers of electrons beta ("down")
+interface: ezfio, provider
+
+[elec_num]
+type: Positive_int
+doc: Numbers total of electrons (alpha + beta)
+default: = electrons.elec_alpha_num + electrons.elec_beta_num
+interface: ezfio

src/Electrons/README.rst

@@ -34,18 +34,18 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. by the `update_README.py` script.
 
-`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L1>`_
+`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_
+  Numbers of electrons alpha ("up")
+
+
+`elec_beta_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L6>`_
+  Numbers of electrons beta ("down")
+
+
+`elec_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L1>`_
   Numbers of alpha ("up") , beta ("down") and total electrons
 
 
-`elec_beta_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L2>`_
+`elec_num_tab <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L2>`_
-  Numbers of alpha ("up") , beta ("down") and total electrons
-
-
-`elec_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L3>`_
-  Numbers of alpha ("up") , beta ("down") and total electrons
-
-
-`elec_num_tab <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L4>`_
   Numbers of alpha ("up") , beta ("down") and total electrons
 

src/Electrons/electrons.ezfio_config

@@ -1,5 +0,0 @@
-electrons
-  elec_alpha_num      integer
-  elec_beta_num       integer
-  elec_num            integer           = electrons_elec_alpha_num + electrons_elec_beta_num
-

src/Electrons/electrons.irp.f

@@ -1,6 +1,4 @@
- BEGIN_PROVIDER [ integer, elec_alpha_num ]
+ BEGIN_PROVIDER [ integer, elec_num]
-&BEGIN_PROVIDER [ integer, elec_beta_num ]
-&BEGIN_PROVIDER [ integer, elec_num ]
 &BEGIN_PROVIDER [ integer, elec_num_tab, (2)]
 
  implicit none
@@ -8,22 +6,10 @@
  !  Numbers of alpha ("up") , beta ("down") and total electrons
  END_DOC
  PROVIDE ezfio_filename
- call ezfio_get_electrons_elec_alpha_num(elec_alpha_num)
+
- call ezfio_get_electrons_elec_beta_num(elec_beta_num)
  call ezfio_get_electrons_elec_num(elec_num)
  elec_num_tab(1) = elec_alpha_num
  elec_num_tab(2) = elec_beta_num
- ASSERT (elec_alpha_num > 0)
+
- ASSERT (elec_beta_num >= 0)
- call write_time(output_Electrons)
- call write_int(output_Electrons,elec_num,                           &
-     'Number of electrons' )
- call write_int(output_Electrons,elec_alpha_num,                     &
-     'Number of alpha electrons' )
- call write_int(output_Electrons,elec_beta_num,                      &
-     'Number of beta electrons' )
- write(output_Electrons,*)
 END_PROVIDER
 
-
-

src/Ezfio_files/README.rst

@@ -42,107 +42,99 @@ Documentation
   Output file for CAS_SD
 
 
-`output_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
-  Output file for CISD
-
-
-`output_cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
-  Output file for CISD_SC2_selected
-
-
-`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_ddci_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
+`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
-  Output file for DDCI_selected
-
-
-`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
   Output file for Determinants
 
 
-`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
+`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
   Output file for Electrons
 
 
-`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
+`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
   Output file for Ezfio_files
 
 
-`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
+`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
   Output file for Full_CI
 
 
-`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
+`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
   Output file for Generators_CAS
 
 
-`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
+`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
   Output file for Generators_full
 
 
-`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
+`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
   Output file for Hartree_Fock
 
 
-`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
+`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
   Output file for Integrals_Bielec
 
 
-`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
+`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
   Output file for Integrals_Monoelec
 
 
-`output_loc_cele <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
+`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
-  Output file for loc_cele
-
-
-`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
   Output file for MO_Basis
 
 
-`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
+`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
   Output file for MOGuess
 
 
-`output_molden <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
+`output_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
-  Output file for Molden
-
-
-`output_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
   Output file for MRCC
 
 
-`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
+`output_mrcc_general <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
+  Output file for MRCC_general
+
+
+`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
   Output file for Nuclei
 
 
-`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
+`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
   Output file for Perturbation
 
 
-`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
+`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
   Output file for Properties
 
 
-`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_
+`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
   Output file for Pseudo
 
 
-`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L501>`_
+`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
+  Output file for Psiref_CAS
+
+
+`output_psiref_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
+  Output file for Psiref_threshold
+
+
+`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
+  Output file for Psiref_Utils
+
+
+`output_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
+  Output file for QmcChem
+
+
+`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_
   Output file for Selectors_full
 
 
-`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L521>`_
+`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L501>`_
-  Output file for SingleRefMethod
-
-
-`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L541>`_
   Output file for Utils
 
 

src/Integrals_Monoelec/.gitignore

@@ -1,21 +1,20 @@
-# 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
-build.ninja
-.ninja_log
 .ninja_deps
-ezfio_interface.irp.f
+.ninja_log
-Ezfio_files
-MO_Basis
-Utils
-Pseudo
 AO_Basis
 Electrons
+Ezfio_files
+IRPF90_man
+IRPF90_temp
+MO_Basis
+Makefile
+Makefile.depend
 Nuclei
-save_ortho_mos
+Pseudo
+Utils
 check_orthonormality
+ezfio_interface.irp.f
+irpf90.make
+irpf90_entities
+save_ortho_mos
+tags

src/Integrals_Monoelec/pseudopot.f90

@@ -702,7 +702,7 @@ integer n_k(klocmax_max)
 double precision a(3),g_a,b(3),g_b,c(3),d(3)
 integer n_a(3),n_b(3),ntotA,ntotB,ntot,m
 integer i,l,k,ktot,k1,k2,k3,k1p,k2p,k3p
-double precision f,fourpi,ac,bc,freal,d2,dreal,theta_DC0,phi_DC0
+double precision f,fourpi,ac,bc,freal,d2,dreal,theta_DC0,phi_DC0,coef
 double precision,allocatable :: array_R_loc(:,:,:)
 double precision,allocatable :: array_coefs(:,:,:,:,:,:)
 double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
@@ -728,7 +728,7 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
      accu=accu+v_k(k)*crochet(n_k(k)+2+ntot,g_a+g_b+dz_k(k))
    enddo
    Vloc=accu*fourpi*bigI(0,0,0,0,n_a(1)+n_b(1),n_a(2)+n_b(2),n_a(3)+n_b(3))
-  !bigI frequantly is null
+   !bigI frequently is null
    return
  endif
  
@@ -737,13 +737,11 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
  d2 = 0.d0
  do i=1,3
    d(i)=g_a*(a(i)-c(i))+g_b*(b(i)-c(i))
-  d2=d2+d(i)**2
+   d2=d2+d(i)*d(i)
  enddo
  d2=dsqrt(d2)
  dreal=2.d0*d2
  
- theta_DC0=dacos(d(3)/d2)
- phi_DC0=datan2(d(2)/d2,d(1)/d2)
  
  allocate (array_R_loc(-2:ntot_max+klocmax_max,klocmax_max,0:ntot_max))
  allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max))
@@ -773,7 +771,12 @@ allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:n
    enddo
  enddo
  
+ 
  accu=0.d0
+ if(d2 == 0.d0)then
+   l=0
+   m=0
+   coef=1.d0/dsqrt(4.d0*dacos(-1.d0))
    do k=1,klocmax
      do k1=0,n_a(1)
        do k2=0,n_a(2)
@@ -781,16 +784,36 @@ allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:n
            do k1p=0,n_b(1)
              do k2p=0,n_b(2)
                do k3p=0,n_b(3)
-
+                 prod=coef*array_coefs(k1,k2,k3,k1p,k2p,k3p)         &
-  do l=0,ntot
-   do m=-l,l
-    prod=ylm(l,m,theta_DC0,phi_DC0)*array_coefs(k1,k2,k3,k1p,k2p,k3p) &
                      *bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p)
                  ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k)
                  accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l)
                enddo
              enddo
+           enddo
+         enddo
+       enddo
+     enddo
+   enddo
    
+ else
+   theta_DC0=dacos(d(3)/d2)
+   phi_DC0=datan2(d(2)/d2,d(1)/d2)
+   
+   do k=1,klocmax
+     do k1=0,n_a(1)
+       do k2=0,n_a(2)
+         do k3=0,n_a(3)
+           do k1p=0,n_b(1)
+             do k2p=0,n_b(2)
+               do k3p=0,n_b(3)
+                 do l=0,ntot
+                   do m=-l,l
+                     coef=ylm(l,m,theta_DC0,phi_DC0)
+                     prod=coef*array_coefs(k1,k2,k3,k1p,k2p,k3p)     &
+                         *bigI(l,m,0,0,k1+k1p,k2+k2p,k3+k3p)
+                     ktot=k1+k2+k3+k1p+k2p+k3p+n_k(k)
+                     accu=accu+prod*v_k(k)*array_R_loc(ktot,k,l)
                    enddo
                  enddo
                enddo
@@ -798,6 +821,9 @@ allocate (array_coefs(0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:ntot_max,0:n
            enddo
          enddo
        enddo
+     enddo
+   enddo
+ endif
  Vloc=f*accu
  
  deallocate (array_R_loc)