Merge branch 'TApplencourt-master'

scripts/ezfio_interface/ei_handler.py

@@ -197,7 +197,7 @@ def get_dict_config_file(config_file_path, module_lower):
         * equal to MODULE_lower name by default.
     - interface  : The provider is a imput or a output
     - default : The default value /!\ stored in a Type named type!
-                   if interface == output
+                   if interface == input
     - size : Is the string read in ezfio.cgf who containt the size information
          (like 1 or =sum(ao_num))
     """
@@ -230,7 +230,8 @@ def get_dict_config_file(config_file_path, module_lower):
 
         # Create the dictionary who containt the value per default
         d_default = {"ezfio_name": pvd,
-                     "ezfio_dir": module_lower}
+                     "ezfio_dir": module_lower,
+                     "size": "1"}
 
         # Check if type if avalaible
         type_ = config_file.get(section, "type")
@@ -274,6 +275,8 @@ def get_dict_config_file(config_file_path, module_lower):
 
 
 def create_ezfio_provider(dict_ezfio_cfg):
+    import re
+
     """
     From dict d[provider_name] = {type,
                                   doc,
@@ -286,12 +289,13 @@ def create_ezfio_provider(dict_ezfio_cfg):
     output = output_dict_info['ezfio_dir'
     return [code, ...]
     """
+
     from ezfio_generate_provider import EZFIO_Provider
     dict_code_provider = dict()
 
     ez_p = EZFIO_Provider()
     for provider_name, dict_info in dict_ezfio_cfg.iteritems():
-        if "default" in dict_info:
+        if "input" in dict_info["interface"]:
             ez_p.set_type(dict_info['type'].fortran)
             ez_p.set_name(provider_name)
             ez_p.set_doc(dict_info['doc'])
@@ -299,6 +303,9 @@ def create_ezfio_provider(dict_ezfio_cfg):
             ez_p.set_ezfio_name(dict_info['ezfio_name'])
             ez_p.set_output("output_%s" % dict_info['ezfio_dir'])
 
+            # (nuclei.nucl_num,pseudo.klocmax) => (nucl_num,klocmax)
+            ez_p.set_size(re.sub(r'\w+\.', "", dict_info['size']))
+
             dict_code_provider[provider_name] = str(ez_p) + "\n"
 
     return dict_code_provider
@@ -342,15 +349,29 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
     def size_format_to_ezfio(size_raw):
         """
         If size_raw == "=" is a formula -> do nothing; return
+        Else convert the born of a multidimential array
+           (12,begin:end) into (12,begin+end+1) for example
         If the value are between parenthses ->  do nothing; return
-        Else put it in parenthsesis
         """
 
         size_raw = str(size_raw)
-        if any([size_raw.startswith('='),
-                size_raw.startswith("(") and size_raw.endswith(")")]):
+        if size_raw.startswith('='):
             size_convert = size_raw
         else:
+            size_raw = provider_info["size"].translate(None, "()")
+            size_raw = size_raw.replace('.', '_')
+
+            a_size_raw = []
+            for dim in size_raw.split(","):
+                try:
+                    (begin, end) = map(str.strip, dim.split(":"))
+                except ValueError:
+                    a_size_raw.append(dim)
+                else:
+                    a_size_raw.append("{0}+{1}+1".format(begin, end))
+
+            size_raw = ",".join(a_size_raw)
+
             size_convert = "({0})".format(size_raw)
         return size_convert
 
@@ -719,7 +740,6 @@ def save_ocaml_qp_edit(str_ocaml_qp_edit):
 
 if __name__ == "__main__":
     arguments = docopt(__doc__)
-
     # ___
     #  |  ._  o _|_
     # _|_ | | |  |_

scripts/ezfio_interface/ezfio_generate_provider.py

@@ -10,10 +10,11 @@ fetched from the EZFIO file.
 
 import sys
 
+
 class EZFIO_Provider(object):
 
     data = """
-BEGIN_PROVIDER [ %(type)s, %(name)s ]
+BEGIN_PROVIDER [ %(type)s, %(name)s %(size)s ]
   implicit none
   BEGIN_DOC
 ! %(doc)s
@@ -48,6 +49,9 @@ END_PROVIDER
                 msg = "Error : %s is not set in EZFIO.cfg" % (v)
                 print >>sys.stderr, msg
                 sys.exit(1)
+        if "size" not in self.__dict__:
+            self.__dict__["size"] = ""
+
         return self.data % self.__dict__
 
     def set_write(self):
@@ -83,6 +87,12 @@ END_PROVIDER
     def set_output(self, t):
         self.output = t
 
+    def set_size(self, t):
+
+        if t != "1":
+            self.size = ", " + t
+        else:
+            self.size = ""
 
 def test_module():
     T = EZFIO_Provider()

scripts/pseudo/put_pseudo_in_ezfio.py

@@ -311,11 +311,11 @@ if __name__ == "__main__":
     # ~#~#~#~#~ #
 
     klocmax = max([len(i) for i in v_k])
-    ezfio.pseudo_integrals_klocmax = klocmax
+    ezfio.pseudo_pseudo_klocmax = klocmax
 
-    ezfio.pseudo_integrals_v_k = zip(*v_k)
-    ezfio.pseudo_integrals_n_k = zip(*n_k)
-    ezfio.pseudo_integrals_dz_k = zip(*dz_k)
+    ezfio.pseudo_pseudo_v_k = zip(*v_k)
+    ezfio.pseudo_pseudo_n_k = zip(*n_k)
+    ezfio.pseudo_pseudo_dz_k = zip(*dz_k)
 
     # ~#~#~#~#~#~#~#~#~ #
     # N o n _ L o c a l #
@@ -324,15 +324,15 @@ if __name__ == "__main__":
     lmax = max([len(i) for i in v_kl])
     kmax = max([len(sublist) for list_ in v_kl for sublist in list_])
 
-    ezfio.pseudo_integrals_lmaxpo = lmax
-    ezfio.pseudo_integrals_kmax = kmax
+    ezfio.pseudo_pseudo_lmax = lmax - 1
+    ezfio.pseudo_pseudo_kmax = kmax
 
     v_kl = make_it_square(v_kl, [lmax, kmax])
     n_kl = make_it_square(n_kl, [lmax, kmax], int)
     dz_kl = make_it_square(dz_kl, [lmax, kmax])
 
-    ezfio.pseudo_integrals_v_kl = zip(*v_kl)
-    ezfio.pseudo_integrals_n_kl = zip(*n_kl)
-    ezfio.pseudo_integrals_dz_kl = zip(*dz_kl)
+    ezfio.pseudo_pseudo_v_kl = zip(*v_kl)
+    ezfio.pseudo_pseudo_n_kl = zip(*n_kl)
+    ezfio.pseudo_pseudo_dz_kl = zip(*dz_kl)
 
     ezfio.pseudo_integrals_do_pseudo = True

src/NEEDED_MODULES

@@ -1 +1 @@
-AOs Bielec_integrals Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Determinants Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD DDCI_selected MRCC Pseudo_integrals
+AOs Bielec_integrals Bitmask CID CID_SC2_selected CID_selected CIS CISD CISD_selected CISD_SC2_selected Determinants Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs MP2 Nuclei Output Selectors_full Utils Molden FCIdump Generators_CAS CAS_SD DDCI_selected MRCC Pseudo_integrals Pseudo

src/Pseudo/EZFIO.cfg

@@ -0,0 +1,50 @@
+[pseudo_klocmax]
+doc: test
+type:integer
+interface: input_without_default
+
+[pseudo_n_k]
+doc: test
+type: integer
+interface: input_without_default
+size: (nuclei.nucl_num,pseudo.pseudo_klocmax)
+
+[pseudo_v_k]
+doc: test
+type: double precision
+interface: input_without_default
+size:  (nuclei.nucl_num,pseudo.pseudo_klocmax)
+
+[pseudo_dz_k]
+doc: test
+type: double precision
+interface: input_without_default
+size:  (nuclei.nucl_num,pseudo.pseudo_klocmax)
+
+[pseudo_lmax]
+doc: test
+type:integer
+interface: input_without_default
+
+[pseudo_kmax]
+doc: test
+type:integer
+interface: input_without_default
+
+[pseudo_n_kl]
+doc: test
+type: integer
+interface: input_without_default
+size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
+
+[pseudo_v_kl]
+doc: test
+type: double precision
+interface: input_without_default
+size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
+
+[pseudo_dz_kl]
+doc: test
+type: double precision
+interface: input_without_default
+size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)

src/Pseudo/Makefile

@@ -0,0 +1,6 @@
+# Define here all new external source files and objects.Don't forget to prefix the
+# object files with IRPF90_temp/
+SRC=
+OBJ=
+
+include $(QPACKAGE_ROOT)/src/Makefile.common

src/Pseudo/NEEDED_CHILDREN_MODULES

@@ -0,0 +1 @@
+Output Ezfio_files

src/Pseudo/README.rst

@@ -0,0 +1,21 @@
+=============
+Pseudo Module
+=============
+
+Documentation
+=============
+
+.. Do not edit this section. It was auto-generated from the
+.. NEEDED_MODULES file.
+
+
+
+Needed Modules
+==============
+
+.. Do not edit this section. It was auto-generated from the
+.. NEEDED_MODULES file.
+
+* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
+* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
+

src/Pseudo_integrals/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-AOs Electrons 
+AOs Electrons Pseudo

src/Pseudo_integrals/README.rst

@@ -27,4 +27,5 @@ Needed Modules
 
 * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
 * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
+* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
 

src/Pseudo_integrals/pseudo.ezfio_config

@@ -1,10 +0,0 @@
-pseudo_integrals
-    klocmax     integer
-    v_k         double precision (nuclei_nucl_num,pseudo_integrals_klocmax)
-    n_k         integer (nuclei_nucl_num,pseudo_integrals_klocmax)
-    dz_k        double precision (nuclei_nucl_num,pseudo_integrals_klocmax)
-    lmaxpo      integer
-    kmax        integer
-    v_kl        double precision (nuclei_nucl_num,pseudo_integrals_kmax,pseudo_integrals_lmaxpo)
-    n_kl        integer (nuclei_nucl_num,pseudo_integrals_kmax,pseudo_integrals_lmaxpo)
-    dz_kl       double precision (nuclei_nucl_num,pseudo_integrals_kmax,pseudo_integrals_lmaxpo)