Put pseudo in pseudo and add suport for SIZE un ezfio.cfg

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('='),
+        if size_raw.startswith('='):
-                size_raw.startswith("(") and size_raw.endswith(")")]):
             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_pseudo_v_k = zip(*v_k)
-    ezfio.pseudo_integrals_n_k = zip(*n_k)
+    ezfio.pseudo_pseudo_n_k = zip(*n_k)
-    ezfio.pseudo_integrals_dz_k = zip(*dz_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_pseudo_lmax = lmax - 1
-    ezfio.pseudo_integrals_kmax = kmax
+    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_pseudo_v_kl = zip(*v_kl)
-    ezfio.pseudo_integrals_n_kl = zip(*n_kl)
+    ezfio.pseudo_pseudo_n_kl = zip(*n_kl)
-    ezfio.pseudo_integrals_dz_kl = zip(*dz_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_integrals/NEEDED_CHILDREN_MODULES

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

src/Pseudo_integrals/README.rst

@@ -21,4 +21,5 @@ 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/pot_ao_ints_pseudo.irp.f

@@ -21,23 +21,23 @@
   !                 
   !! Parameters of the local part of pseudo:
 
-  integer klocmax
+!  integer klocmax
-  integer, allocatable ::  n_k(:,:)
+!  integer, allocatable ::  n_k(:,:)
-  double precision, allocatable ::  v_k(:,:), dz_k(:,:)
+!  double precision, allocatable ::  v_k(:,:), dz_k(:,:)
-
+!
-  call ezfio_get_pseudo_integrals_klocmax(klocmax)
+!  call ezfio_get_pseudo_klocmax(klocmax)
-
+!
-  allocate(n_k(nucl_num,klocmax),v_k(nucl_num,klocmax), dz_k(nucl_num,klocmax))
+!  allocate(n_k(nucl_num,klocmax),v_k(nucl_num,klocmax), dz_k(nucl_num,klocmax))
-
+!
-  call ezfio_get_pseudo_integrals_v_k(v_k)
+!  call ezfio_get_pseudo_v_k(v_k)
-  call ezfio_get_pseudo_integrals_n_k(n_k)
+!  call ezfio_get_pseudo_n_k(n_k)
-  call ezfio_get_pseudo_integrals_dz_k(dz_k)
+!  call ezfio_get_pseudo_dz_k(dz_k)
-
+!
   !! Dump array 
   integer, allocatable ::  n_k_dump(:)
   double precision, allocatable ::  v_k_dump(:), dz_k_dump(:) 
  
-  allocate(n_k_dump(1:klocmax), v_k_dump(1:klocmax), dz_k_dump(1:klocmax)) 
+  allocate(n_k_dump(1:pseudo_klocmax), v_k_dump(1:pseudo_klocmax), dz_k_dump(1:pseudo_klocmax)) 
 
 
   !                               
@@ -46,27 +46,27 @@
   !                              
   !! Parameters of non local part of pseudo:
 
-  integer :: kmax,lmax
+!  integer :: kmax,lmax
-  integer, allocatable ::  n_kl(:,:,:)
+!  integer, allocatable ::  n_kl(:,:,:)
-  double precision, allocatable ::  v_kl(:,:,:), dz_kl(:,:,:) 
+!  double precision, allocatable ::  v_kl(:,:,:), dz_kl(:,:,:) 
-
+!
-  call ezfio_get_pseudo_integrals_lmaxpo(lmax)
+!  call ezfio_get_pseudo_lmaxpo(lmax)
-  call ezfio_get_pseudo_integrals_kmax(kmax)
+!  call ezfio_get_pseudo_kmax(kmax)
-  !lmax plus one -> lmax
+!  !lmax plus one -> lmax
-  lmax = lmax - 1 
+!  lmax = lmax - 1 
- 
+! 
-  allocate(n_kl(nucl_num,kmax,0:lmax), v_kl(nucl_num,kmax,0:lmax), dz_kl(nucl_num,kmax,0:lmax)) 
+!  allocate(n_kl(nucl_num,kmax,0:lmax), v_kl(nucl_num,kmax,0:lmax), dz_kl(nucl_num,kmax,0:lmax)) 
-
+!
-  call ezfio_get_pseudo_integrals_n_kl(n_kl)
+!  call ezfio_get_pseudo_n_kl(n_kl)
-  call ezfio_get_pseudo_integrals_v_kl(v_kl)
+!  call ezfio_get_pseudo_v_kl(v_kl)
-  call ezfio_get_pseudo_integrals_dz_kl(dz_kl)
+!  call ezfio_get_pseudo_dz_kl(dz_kl)
-
+!
-
+!
   !! Dump array 
   integer, allocatable ::  n_kl_dump(:,:)
   double precision, allocatable ::  v_kl_dump(:,:), dz_kl_dump(:,:) 
  
-  allocate(n_kl_dump(kmax,0:lmax), v_kl_dump(kmax,0:lmax), dz_kl_dump(kmax,0:lmax)) 
+  allocate(n_kl_dump(pseudo_kmax,0:pseudo_lmax), v_kl_dump(pseudo_kmax,0:pseudo_lmax), dz_kl_dump(pseudo_kmax,0:pseudo_lmax)) 
 
   !  _                
   ! /   _. |  _     | 
@@ -86,7 +86,7 @@
   !$OMP          wall_0,wall_2,thread_num, output_monoints) & 
   !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
   !$OMP         ao_nucl_elec_integral_pseudo,nucl_num,nucl_charge, &
-  !$OMP         klocmax,lmax,kmax,v_k,n_k, dz_k, n_kl, v_kl, dz_kl, &
+  !$OMP         pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k, pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl, &
   !$OMP         wall_1)
   
   !$OMP DO SCHEDULE (guided)
@@ -117,19 +117,19 @@
   
         C_center(1:3) = nucl_coord(k,1:3)
   
-        v_k_dump = v_k(k,1:klocmax)
+        v_k_dump = pseudo_v_k(k,1:pseudo_klocmax)
-        n_k_dump = n_k(k,1:klocmax)
+        n_k_dump = pseudo_n_k(k,1:pseudo_klocmax)
-        dz_k_dump =  dz_k(k,1:klocmax)
+        dz_k_dump =  pseudo_dz_k(k,1:pseudo_klocmax)
 
-        c = c + Vloc(klocmax, v_k_dump,n_k_dump, dz_k_dump, &
+        c = c + Vloc(pseudo_klocmax, v_k_dump,n_k_dump, dz_k_dump, &
                      A_center,power_A,alpha,B_center,power_B,beta,C_center)
   
 
-        n_kl_dump = n_kl(k,1:kmax,0:lmax)
+        n_kl_dump = pseudo_n_kl(k,1:pseudo_kmax,0:pseudo_lmax)
-        v_kl_dump = v_kl(k,1:kmax,0:lmax)
+        v_kl_dump = pseudo_v_kl(k,1:pseudo_kmax,0:pseudo_lmax)
-        dz_kl_dump = dz_kl(k,1:kmax,0:lmax)
+        dz_kl_dump = pseudo_dz_kl(k,1:pseudo_kmax,0:pseudo_lmax)
 
-        c = c + Vpseudo(lmax,kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
+        c = c + Vpseudo(pseudo_lmax,pseudo_kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
   
       enddo
       ao_nucl_elec_integral_pseudo(i,j) = ao_nucl_elec_integral_pseudo(i,j) + &
@@ -157,10 +157,10 @@
 ! |_/ (/_ (_| | | (_) (_ (_|  |_ (/_ 
 !                                    
  
-  deallocate(n_k,v_k, dz_k)
+!  deallocate(n_k,v_k, dz_k)
   deallocate(n_k_dump,v_k_dump, dz_k_dump)
 
-  deallocate(n_kl,v_kl, dz_kl)
+!  deallocate(n_kl,v_kl, dz_kl)
   deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
 
 

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)